Molecule card · MolClass #33040
26729109
26729109: 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
- 26729109Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33040
- InChIKey
- UKCYXJSMXMIPPN-UHFFFAOYSA-N
- Canonical SMILES
- NC(=NOC(=O)c1ccccc1Cl)c2ncc([N+](=O)[O-])s2
- Standard InChI
- InChI=1S/C11H7ClN4O4S/c12-7-4-2-1-3-6(7)11(17)20-15-9(13)10-14-5-8(21-10)16(18)19/h1-5H,(H2,13,15)
- Stored Murcko scaffold
- N(O[CH]c1ccccc1)=Cc2nccs2
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
- 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
- 148.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.717 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.365
- 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 · 26729109