Molecule card · MolClass #25477
103229487
103229487: 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
- 103229487Liver Toxcicity · compound_name
- MolClass ID
- 25477
- InChIKey
- Not recorded
- Canonical SMILES
- CCC9(O)(CC2CN(CCc1c8ccccc8([nH]c1C(C2)(C(=O)OC)c3cc4c(cc3(OC))N(C)C7C(O)(C(=O)OC)C(OC(C)=O)C6(CC)(C=CCN5CCC47(C56))))C9)
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc2c(c1)[nH]c3c2CCN4CCCC(C4)CC3c5ccc6NC7CCC8C=CCN9CCC7(c6c5)C98
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.
- LOPAC 01287#1194
- 143-67-9#8976
- 11957719#9748
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 154.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 810.976 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.73
- 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 · 103229487