Molecule card · MolClass #34498
26731665
26731665: 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
- 26731665Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34498
- InChIKey
- CHNHKQQPKRYXDC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1cccc(c1)Cl)NC(=O)c2cc([N+](=O)[O-])sc2
- Standard InChI
- InChI=1S/C13H10ClN3O4S/c14-10-3-1-2-8(4-10)6-15-13(19)16-12(18)9-5-11(17(20)21)22-7-9/h1-5,7H,6H2,(H2,15,16,18,19)
- Stored Murcko scaffold
- s1ccc(c1)[CH]N[CH]NCc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.756 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.091
- 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 · 26731665