Molecule card · MolClass #31541
4256617
4256617: 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
- 4256617Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31541
- InChIKey
- IYVDBGOPIFHJPC-UHFFFAOYSA-N
- Canonical SMILES
- C#CCSc1nnc(c(O)n1)c2ccccc2
- Standard InChI
- InChI=1S/C12H9N3OS/c1-2-8-17-12-13-11(16)10(14-15-12)9-6-4-3-5-7-9/h1,3-7H,8H2,(H,13,15,16)
- Stored Murcko scaffold
- n1nc(cnc1)-c2ccccc2
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 01311#624
- 1979720#16021
- 7969209#26836
- 24812905#49281
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 84.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.084
- 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 · 4256617