Molecule card · MolClass #23478
ZINC08876764
ZINC08876764: 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
- ZINC08876764Metabolite Likeness · compound_name
- MolClass ID
- 23478
- InChIKey
- Not recorded
- Canonical SMILES
- CC(C)CCNC(=O)c1ccccc1N4C(=O)C5Cc2c6ccccc6([nH]c2C(c3ccccc3(C))N5(C4(=O)))
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]N3C([CH]2)Cc4c5ccccc5[nH]c4C3c6ccccc6
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 520.623 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.86
- 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.
Metabolite Likeness
Dataset #15 · ZINC08876764