Molecule card · MolClass #7671
5466-84-2
5466-84-2: 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
- 7671
- InChIKey
- MMVIDXVHQANYAE-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC(=O)c2cc(ccc12)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C8H3NO5/c10-7-5-2-1-4(9(12)13)3-6(5)8(11)14-7/h1-3H
- Stored Murcko scaffold
- o1cc2ccccc2c1
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.
- 117-08-8#2505
- 632-79-1#3101
- 17369-59-4#3531
- 85-44-9#4739
- 552-30-7#5405
- 17369-59-4#8440
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 86.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 193.113 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.415
- 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 · 5466-84-2