Molecule card · MolClass #8239
4337-51-3
4337-51-3: 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
- 8239
- InChIKey
- QTFPWACIYKUKEW-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NSc2cc(ccc12)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C7H4N2O3S/c10-7-5-2-1-4(9(11)12)3-6(5)13-8-7/h1-3H,(H,8,10)
- Stored Murcko scaffold
- S1N[CH]c2ccccc12
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.
- 148193-37-7#4191
- 81-07-2#5122
- 24788085#31492
- 24785301#49744
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 196.185 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.565
- 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 · 4337-51-3