Molecule card · MolClass #3732
57309-27-0
57309-27-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 3732
- InChIKey
- MDGRZPIABDIVCQ-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C(=O)c1ccccc1N2(O))(c3ccccc3)
- Standard InChI
- InChI=1S/C15H13NO2/c1-15(11-7-3-2-4-8-11)14(17)12-9-5-6-10-13(12)16(15)18/h2-10,18H,1H3
- Stored Murcko scaffold
- c1ccc(cc1)C2[CH]c3ccccc3N2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.398
- 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.
Toxicity Benchmark
Dataset #5 · 57309-27-0
Ames Categorization
Dataset #6 · 57309-27-0