Molecule card · MolClass #23658
ZINC01557621
ZINC01557621: 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
- ZINC01557621Metabolite Likeness · compound_name
- MolClass ID
- 23658
- InChIKey
- NSCAOEOKWMLESY-UHFFFAOYSA-N
- Canonical SMILES
- CCC1(CC(=O)NC(=O)C1)c2ccccc2
- Standard InChI
- InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)8-11(15)14-12(16)9-13/h3-7H,2,8-9H2,1H3,(H,14,15,16)
- Stored Murcko scaffold
- c1ccc(cc1)C2C[CH]N[CH]C2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.749
- 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 · ZINC01557621