Molecule card · MolClass #8131
13132-28-0
13132-28-0: 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
- MolClass ID
- 8131
- InChIKey
- APSUAECGGVKVBU-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])C3=Cc2cccc1cccc3(c12)
- Standard InChI
- InChI=1S/C12H7NO2/c14-13(15)11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-7H
- Stored Murcko scaffold
- c1cc2cccc3C=Cc(c1)c23
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.
- 39653-72-0#2651
- 10353-98-7#8147
- 10353-99-8#8256
- 17385895#26156
- 16953592#40938
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 197.19 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.695
- 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.
Ames Categorization
Dataset #6 · 13132-28-0