Molecule card · MolClass #23497
ZINC04794577
ZINC04794577: 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
- ZINC04794577Metabolite Likeness · compound_name
- MolClass ID
- 23497
- InChIKey
- Not recorded
- Canonical SMILES
- CC4CCCC4(OC(=O)c1[nH]c2CC(CC(=O)c2(c1(C)))c3ccc(cc3)N(C)C)
- Standard InChI
- null
- Stored Murcko scaffold
- O([CH]c1cc2[CH]CC(c3ccccc3)Cc2[nH]1)C4CCCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.246
- 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 · ZINC04794577