Molecule card · MolClass #9006
3311-98-6
3311-98-6: 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
- 9006
- InChIKey
- SZVZATMROGWSLP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCCl)Nc1ccc([N+](=O)[O-])s1
- Standard InChI
- InChI=1S/C7H8ClN3O3S/c8-3-4-9-7(12)10-5-1-2-6(15-5)11(13)14/h1-2H,3-4H2,(H2,9,10,12)
- Stored Murcko scaffold
- s1cccc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.676 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.997
- 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 · 3311-98-6