Compound prediction

Prediction with model Rat toxicity prediction with Ensemble of Classifier Chains

1/4: CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C

Inchi: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3
2D-depiction3D-depiction
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Compound is not included in the training dataset
Checking if compound is within applicability domain of the complete dataset: inside (99.6%)

endpointapplicability domainpredicted activity (with confidence)prediction correct
liver-weight-increasedinside (99.7%)active (low confidence: 32%)58.1%
body-weight-decreasedinside (99%)active (medium confidence: 51.6%)74.2%
liverinside (99.6%)active (high confidence: 67.4%)78.9%
kidney-weight-increasedinside (99.5%)active (medium confidence: 48.7%)65.1%
cnsinside (99.6%)inactive (medium confidence: 39.3%)75.5%
rbcinside (99.6%)active (low confidence: 28%)55.4%
kidneyinside (99.6%)active (medium confidence: 40.9%)76.1%
clinchem-nephrotoxinside (99.5%)active (low confidence: 29%)54%
spleeninside (99.3%)inactive (low confidence: 19.6%)62.4%
wbcinside (99.6%)active (low confidence: 31.3%)58%
haematology-anaemiainside (99.5%)inactive (low confidence: 17.3%)57.1%
haematology-cellular-hemostasisinside (99.7%)active (low confidence: 12%)50.8%
female-reproductive-organinside (97%)active (low confidence: 6.9%)59.3%
adrenal-gland-weight-increasedinside (99.7%)active (low confidence: 6.3%)48%
braininside (98.6%)active (low confidence: 13.3%)66.2%
clinchem-hepatotoxinside (100%)inactive (low confidence: 14.7%)60.8%
thymus-weight-decreasedinside (96.6%)active (low confidence: 6.7%)38.3%
haematology-plasmatic-hemostasisinside (100%)active (medium confidence: 49.1%)67%
male-reproductive-organinside (92.2%)active (medium confidence: 38%)65.6%
haematopoiesisinside (98.6%)active (low confidence: 23.3%)54.7%
intestineinside (100%)inactive (low confidence: 16%)47.3%
male-reproductive-organ-weight-increasedinside (99.3%)active (low confidence: 8.8%)57.6%
thyroid-glandinside (99.6%)active (medium confidence: 36.4%)69.6%
male-reproductive-organ-sperminside (46.2%)inactive (low confidence: 0.3%)68.1%
male-reproductive-organ-weight-decreasedinside (96.8%)inactive (low confidence: 9.3%)57.4%
thymusinside (99.2%)inactive (low confidence: 18.7%)61.6%
bone-marrowinside (1%)inactive (low confidence: 12%)55.6%
male-accessory-glandinside (90.8%)inactive (low confidence: 10.7%)63.5%

2/4: O=C([C@@]1([C@@H](CC=2[C@@H](C(CCC2)(C)C)C1)C)C)C

Inchi: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h7,11,14H,6,8-10H2,1-5H3/t11-,14+,16+/m1/s1
2D-depiction
Compound is not included in the training dataset
Checking if compound is within applicability domain of the complete dataset: inside (99.6%)

endpointapplicability domainpredicted activity (with confidence)prediction correct
liver-weight-increasedinside (99.7%)active (low confidence: 29.3%)58.1%
body-weight-decreasedinside (99%)active (medium confidence: 54.3%)74.2%
liverinside (99.7%)active (high confidence: 66.7%)78.9%
kidney-weight-increasedinside (99.5%)active (medium confidence: 47.3%)65.1%
cnsinside (99.6%)inactive (medium confidence: 46.7%)75.5%
rbcinside (99.6%)active (low confidence: 32%)55.4%
kidneyinside (99.6%)active (medium confidence: 44.9%)76.1%
clinchem-nephrotoxinside (99.6%)active (low confidence: 23.7%)54%
spleeninside (99.3%)inactive (low confidence: 18.2%)62.4%
wbcinside (99.6%)active (low confidence: 29.2%)58%
haematology-anaemiainside (99.5%)inactive (low confidence: 18.7%)57.1%
haematology-cellular-hemostasisinside (99.7%)active (low confidence: 14.7%)50.8%
female-reproductive-organinside (96.3%)active (low confidence: 6.9%)59.3%
adrenal-gland-weight-increasedinside (99.7%)active (low confidence: 6.7%)48%
braininside (98.6%)active (low confidence: 13.3%)66.2%
clinchem-hepatotoxinside (100%)inactive (low confidence: 9.3%)60.8%
thymus-weight-decreasedinside (96.6%)active (low confidence: 2.7%)38.3%
haematology-plasmatic-hemostasisinside (100%)active (medium confidence: 55.8%)67%
male-reproductive-organinside (91.7%)active (medium confidence: 38%)65.6%
haematopoiesisinside (98.6%)active (low confidence: 26%)54.7%
intestineinside (100%)inactive (low confidence: 20%)47.3%
male-reproductive-organ-weight-increasedinside (99.3%)active (low confidence: 7.4%)57.6%
thyroid-glandinside (99.6%)active (medium confidence: 45.8%)69.6%
male-reproductive-organ-sperminside (41.7%)active (low confidence: 2.4%)40.6%
male-reproductive-organ-weight-decreasedinside (96.6%)inactive (low confidence: 8%)57.4%
thymusinside (99.2%)inactive (low confidence: 16%)61.6%
bone-marrowinside (0.6%)inactive (low confidence: 14.7%)55.6%
male-accessory-glandinside (89.7%)inactive (low confidence: 13.3%)63.5%

3/4: O=C([C@@]1([C@@H](C=C2[C@@H](C(CCC2)(C)C)C1)C)C)C

Inchi: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h9,11,14H,6-8,10H2,1-5H3/t11-,14+,16+/m1/s1
2D-depiction
Compound is not included in the training dataset
Checking if compound is within applicability domain of the complete dataset: inside (99.6%)

endpointapplicability domainpredicted activity (with confidence)prediction correct
liver-weight-increasedinside (99.7%)active (low confidence: 29.3%)58.1%
body-weight-decreasedinside (99%)active (medium confidence: 54.3%)74.2%
liverinside (99.6%)active (medium confidence: 65.3%)70.3%
kidney-weight-increasedinside (99.5%)active (medium confidence: 45.4%)65.1%
cnsinside (99.6%)inactive (medium confidence: 46.7%)75.5%
rbcinside (99.6%)active (low confidence: 32.3%)55.4%
kidneyinside (99.6%)active (medium confidence: 44.9%)76.1%
clinchem-nephrotoxinside (99.5%)active (low confidence: 26.3%)54%
spleeninside (99.3%)inactive (low confidence: 20.9%)62.4%
wbcinside (99.6%)active (low confidence: 30.6%)58%
haematology-anaemiainside (99.5%)inactive (low confidence: 22.7%)57.1%
haematology-cellular-hemostasisinside (99.7%)active (low confidence: 12%)50.8%
female-reproductive-organinside (96.6%)active (low confidence: 6.9%)59.3%
adrenal-gland-weight-increasedinside (99.7%)active (low confidence: 12%)48%
braininside (98.6%)active (low confidence: 13.3%)66.2%
clinchem-hepatotoxinside (100%)inactive (low confidence: 9.3%)60.8%
thymus-weight-decreasedinside (96.5%)inactive (low confidence: 0%)46.9%
haematology-plasmatic-hemostasisinside (100%)active (medium confidence: 47.8%)67%
male-reproductive-organinside (92%)active (medium confidence: 37%)65.6%
haematopoiesisinside (98.6%)active (low confidence: 25.3%)54.7%
intestineinside (100%)inactive (low confidence: 21.3%)47.3%
male-reproductive-organ-weight-increasedinside (99.3%)active (low confidence: 8.8%)57.6%
thyroid-glandinside (99.6%)active (medium confidence: 47.1%)69.6%
male-reproductive-organ-sperminside (43.9%)active (low confidence: 1.1%)40.6%
male-reproductive-organ-weight-decreasedinside (96.7%)inactive (low confidence: 8%)57.4%
thymusinside (99.2%)inactive (low confidence: 22.7%)61.6%
bone-marrowinside (0.7%)inactive (low confidence: 18.7%)55.6%
male-accessory-glandinside (89.9%)inactive (low confidence: 13.3%)63.5%

4/4: O=C([C@@]1([C@@H](CC2=C(CCCC2(C)C)C1)C)C)C

Inchi: InChI=1S/C16H26O/c1-11-9-14-13(7-6-8-15(14,3)4)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3/t11-,16+/m1/s1
2D-depiction
Compound is not included in the training dataset
Checking if compound is within applicability domain of the complete dataset: inside (99.6%)

endpointapplicability domainpredicted activity (with confidence)prediction correct
liver-weight-increasedinside (99.7%)active (low confidence: 29.3%)58.1%
body-weight-decreasedinside (99%)active (medium confidence: 57%)74.2%
liverinside (99.6%)active (high confidence: 68.7%)78.9%
kidney-weight-increasedinside (99.5%)active (medium confidence: 47.8%)65.1%
cnsinside (99.6%)inactive (medium confidence: 41.7%)75.5%
rbcinside (99.6%)active (low confidence: 26.7%)55.4%
kidneyinside (99.5%)active (medium confidence: 42.3%)76.1%
clinchem-nephrotoxinside (99.5%)active (low confidence: 28%)54%
spleeninside (99.3%)inactive (low confidence: 21.3%)62.4%
wbcinside (99.6%)active (low confidence: 29.2%)58%
haematology-anaemiainside (99.5%)inactive (low confidence: 25.3%)57.1%
haematology-cellular-hemostasisinside (99.7%)active (low confidence: 10.7%)50.8%
female-reproductive-organinside (97.2%)active (low confidence: 5.5%)59.3%
adrenal-gland-weight-increasedinside (99.7%)active (low confidence: 8.9%)48%
braininside (98.6%)active (low confidence: 19.7%)66.2%
clinchem-hepatotoxinside (100%)inactive (low confidence: 12%)60.8%
thymus-weight-decreasedinside (96.7%)active (low confidence: 2.7%)38.3%
haematology-plasmatic-hemostasisinside (100%)active (medium confidence: 49.1%)67%
male-reproductive-organinside (93.3%)active (low confidence: 27.3%)35.1%
haematopoiesisinside (98.6%)active (low confidence: 27.3%)54.7%
intestineinside (100%)inactive (low confidence: 16%)47.3%
male-reproductive-organ-weight-increasedinside (99.3%)active (low confidence: 8.8%)57.6%
thyroid-glandinside (99.6%)active (medium confidence: 40.4%)69.6%
male-reproductive-organ-sperminside (57.6%)inactive (low confidence: 2.9%)68.1%
male-reproductive-organ-weight-decreasedinside (96.9%)inactive (low confidence: 6.1%)57.4%
thymusinside (99.2%)inactive (low confidence: 13.3%)61.6%
bone-marrowinside (1%)inactive (low confidence: 22.7%)55.6%
male-accessory-glandinside (92%)inactive (low confidence: 12%)63.5%