Molecule card · MolClass #25210
124968853
124968853: 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
- 124968853Liver Toxcicity · compound_name
- MolClass ID
- 25210
- InChIKey
- Not recorded
- Canonical SMILES
- CC(C)CC(NC(=O)C(Cc2cccc1ccccc12)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CO)NC(=O)C(Cc4c[nH]c5ccccc45)NC(=O)C(Cc6cnc[nH]6)NC(=O)C7CCC(=O)N7)C(=O)NC(CCCNC(=N)N)C(=O)N8CCCC8(C(=O)NCC(N)=O)
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]c(c1)CC([CH]NC([CH]NC[CH]NC([CH]NC([CH]NC[CH]NC[CH]N2CCCC2)Cc3cccc4ccccc43)Cc5ccccc5)Cc6c[nH]c7ccccc76)N[CH]C8N[CH]CC8
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
- 28
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 17
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 43
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 472.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 1322.474 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.327
- 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 · 124968853