Molecule card · MolClass #31565
26727310
26727310: 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
- 26727310Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31565
- InChIKey
- CEJODUSTANURLG-UHFFFAOYSA-N
- Canonical SMILES
- NC(=NOC(=O)C1CC1)c2ccc([N+](=O)[O-])s2
- Standard InChI
- InChI=1S/C9H9N3O4S/c10-8(11-16-9(13)5-1-2-5)6-3-4-7(17-6)12(14)15/h3-5H,1-2H2,(H2,10,11)
- Stored Murcko scaffold
- N(O[CH]C1CC1)=Cc2sccc2
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
- 2
- 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
- 136.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.089
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 26727310