Molecule card · MolClass #25036
0906-2979
0906-2979: 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
- 0906-2979Compound aggregation · compound_name
- MolClass ID
- 25036
- InChIKey
- HYSGCYCMVZPHCV-NTUHNPAUSA-N
- Canonical SMILES
- Oc2ccc(cc2(C=NNC(=O)c1cccs1))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H9N3O4S/c16-10-4-3-9(15(18)19)6-8(10)7-13-14-12(17)11-2-1-5-20-11/h1-7,16H,(H,14,17)/b13-7+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2sccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.542
- 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 · 0906-2979