Molecule card · MolClass #8047
4457-41-4
4457-41-4: 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
- 8047
- InChIKey
- CRTADXBPEXSZLH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCc1ccc(cc1)[N+](=O)[O-])c2ccccc2
- Standard InChI
- InChI=1S/C14H11NO4/c16-14(12-4-2-1-3-5-12)19-10-11-6-8-13(9-7-11)15(17)18/h1-9H,10H2
- Stored Murcko scaffold
- O([CH]c1ccccc1)Cc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.56
- 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 · 4457-41-4