Molecule card · MolClass #24639
2279-5219
2279-5219: 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
- 2279-5219Compound aggregation · compound_name
- MolClass ID
- 24639
- InChIKey
- HUYDNMDXUKPVQA-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ncc(s1)S(=O)(=O)c2ccc(cc2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H9N3O5S2/c1-7(15)13-11-12-6-10(20-11)21(18,19)9-4-2-8(3-5-9)14(16)17/h2-6H,1H3,(H,12,13,15)
- Stored Murcko scaffold
- n1csc(Sc2ccccc2)c1
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
- 5
- 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
- 155.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.339
- 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 · 2279-5219