Molecule card · MolClass #26932
3716833
3716833: 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
- 3716833Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26932
- InChIKey
- PRBKAWMEOCURRY-UHFFFAOYSA-N
- Canonical SMILES
- Oc2nnc(n2(CCc1ccccc1))Sc4ncnc3c4(ccs3)
- Standard InChI
- InChI=1S/C16H13N5OS2/c22-15-19-20-16(21(15)8-6-11-4-2-1-3-5-11)24-14-12-7-9-23-13(12)17-10-18-14/h1-5,7,9-10H,6,8H2,(H,19,22)
- Stored Murcko scaffold
- n1nc(Sc2ncnc3sccc32)n(c1)CCc4ccccc4
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
- 5
- 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
- 130.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.172
- 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 · 3716833