Molecule card · MolClass #23586
ZINC02910679
ZINC02910679: 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
- ZINC02910679Metabolite Likeness · compound_name
- MolClass ID
- 23586
- InChIKey
- Not recorded
- Canonical SMILES
- CC5(C)(Oc2ccc1C=CC(=O)Oc1c2C(=CNCCc3c[nH]c4ccccc34)C5(=O))
- Standard InChI
- null
- Stored Murcko scaffold
- O1[CH]C=Cc2ccc3OC[CH]C(=CNCCc4c[nH]c5ccccc54)c3c12
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.217
- 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 · ZINC02910679