Molecule card · MolClass #25471
123099369
123099369: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 123099369Liver Toxcicity · compound_name
- MolClass ID
- 25471
- InChIKey
- BGOQVYMVGACEAD-JNTVXUSXSA-N
- Canonical SMILES
- CCC3OC(=O)C(C)C(OC1CC(C)(OC)C(C)C(C)O1)C(C)C(OC2OC(C)CC(C2(O))N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C3(C)(O)
- Standard InChI
- InChI=1S/C38H69NO12/c1-15-27-38(11,45)32(42)21(4)29(40)19(2)17-36(9,44)33(51-35-30(41)26(39(12)13)16-20(3)47-35)22(5)31(23(6)34(43)49-27)50-28-18-37(10,46-14)24(7)25(8)48-28/h19-28,30-33,35,41-42,44-45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-,28+,30-,31+,32-,33-,35+,36-,37-,38-/m1/s1
- Stored Murcko scaffold
- O1[CH]CC(OC2OCCCC2)CC(OC3OCCCC3)CCC[CH]CCCC1
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- erythromycin#1243
- Erythromycin#1409
- Roxithromycin#1835
- 80214-83-1#3956
- 80214-83-1#8129
- 643-22-1#8176
- 3173855#16787
- 103770671#25468
- 103197283#25472
- 26719890#36345
- CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C#155765
- CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O#155850
- CCCCCCCCCCCCCCCCCCCC(O)=O.CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O#156359
- CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(CC(C)C(=O)C(C)C(O)C1(C)O)OC#156457
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 13
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 173.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 731.955 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.468
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Liver Toxcicity
Dataset #17 · 123099369