Molecule card · MolClass #25474
103730351
103730351: 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
- 103730351Liver Toxcicity · compound_name
- MolClass ID
- 25474
- InChIKey
- Not recorded
- Canonical SMILES
- CCC1=CC3CN(C1)Cc2c9ccccc9([nH]c2C(C3)(C(=O)OC)c4cc5c(cc4(OC))N(C)C8C(O)(C(=O)OC)C(OC(C)=O)C7(CC)(C=CCN6CCC58(C67)))
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc2c(c1)[nH]c3c2CN4CC=CC(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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 778.934 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.822
- 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 · 103730351