Molecule card · MolClass #24674
3382-1186
3382-1186: 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
- Imported compound names
- 3382-1186Compound aggregation · compound_name
- MolClass ID
- 24674
- InChIKey
- NZLCFBQFGGLFTP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(cs1)c2ccc(cc2)NC(=O)c3ccc(cc3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H13N3O3S/c1-11-18-16(10-24-11)12-2-6-14(7-3-12)19-17(21)13-4-8-15(9-5-13)20(22)23/h2-10H,1H3,(H,19,21)
- Stored Murcko scaffold
- n1cscc1-c2ccc(cc2)N[CH]c3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.58
- 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.
Compound aggregation
Dataset #16 · 3382-1186