Molecule card · MolClass #32765
7972975
7972975: 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
- 7972975Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32765
- InChIKey
- QNVCAWNRXRVYSQ-UHFFFAOYSA-N
- Canonical SMILES
- C=CCSc1nc(N)c2c(C)c(C)sc2(n1)
- Standard InChI
- InChI=1S/C11H13N3S2/c1-4-5-15-11-13-9(12)8-6(2)7(3)16-10(8)14-11/h4H,1,5H2,2-3H3,(H2,12,13,14)
- Stored Murcko scaffold
- n1cnc2sccc2c1
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.
View all molecules with this scaffold →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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.717
- 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 · 7972975