Molecule card · MolClass #23814
ZINC01596662
ZINC01596662: 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
- ZINC01596662Metabolite Likeness · compound_name
- MolClass ID
- 23814
- InChIKey
- ABPDYKMGWPCZKF-LSDHHAIUSA-M
- Canonical SMILES
- O=C([O-])c1ccc(cc1)NC3C(O)Cc2ccccc23
- Standard InChI
- InChI=1S/C16H15NO3/c18-14-9-11-3-1-2-4-13(11)15(14)17-12-7-5-10(6-8-12)16(19)20/h1-8,14-15,17-18H,9H2,(H,19,20)/p-1/t14-,15+/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)NC2c3ccccc3CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.218
- 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 · ZINC01596662