Molecule card · MolClass #8506
75476-80-1
75476-80-1: 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
- 8506
- InChIKey
- UJHGOFSFBKXJNM-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc2C=CCc2(c1)
- Standard InChI
- InChI=1S/C9H7NO2/c11-10(12)9-5-4-7-2-1-3-8(7)6-9/h1-2,4-6H,3H2
- Stored Murcko scaffold
- c1ccc2c(c1)C=CC2
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.
- 81789-85-7#5429
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
- 161.158 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.882
- 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 · 75476-80-1