Molecule card · MolClass #34515
26725751
26725751: 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
- 26725751Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34515
- InChIKey
- KHHHKNMMGYDLJU-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc2nc3C(=O)NC(Nc3(nc2(c1)))=S
- Standard InChI
- InChI=1S/C10H7N5OS/c11-4-1-2-5-6(3-4)13-8-7(12-5)9(16)15-10(17)14-8/h1-3H,11H2,(H2,13,14,15,16,17)
- Stored Murcko scaffold
- n1c2ccccc2nc3N[CH]N[CH]c13
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.
- LOPAC 00022#117
- 1346719#15633
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.313
- 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 · 26725751