Molecule card · MolClass #7462
117333-21-8
117333-21-8: 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
- 7462
- InChIKey
- BSAHBIFSJDNPFG-UHFFFAOYSA-N
- Canonical SMILES
- O=Nn2cc(CC(O)C(=O)O)c1ccccc12
- Standard InChI
- InChI=1S/C11H10N2O4/c14-10(11(15)16)5-7-6-13(12-17)9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,15,16)
- Stored Murcko scaffold
- c1ccc2[nH]ccc2c1
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.
- LOPAC 00650#14
- LOPAC 00557#30
- LOPAC 00362#40
- LOPAC 00682#67
- LOPAC 00743#137
- LOPAC 00421#303
- LOPAC 00498#306
- LOPAC 00871#360
- LOPAC 00544#549
- LOPAC 00976#552
- LOPAC 00939#554
- LOPAC 00552#567
- LOPAC 00551#576
- LOPAC 01030#675
- LOPAC 00520#719
- LOPAC 01058#721
- LOPAC 00518#743
- LOPAC 00519#753
- LOPAC 00140#882
- LOPAC 00504#950
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
- 91.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.209 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.435
- 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 · 117333-21-8
Ames Categorization
Dataset #6 · 117333-21-8