Molecule card · MolClass #30205
862938
862938: 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
- 862938Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30205
- InChIKey
- WIPVKQBLHNGEBY-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nnc3n4(nc(c1ccc(o1)c2ccc(c(c2)C(F)(F)F)Cl)s3)
- Standard InChI
- InChI=1S/C15H8ClF3N4OS/c1-7-20-21-14-23(7)22-13(25-14)12-5-4-11(24-12)8-2-3-10(16)9(6-8)15(17,18)19/h2-6H,1H3
- Stored Murcko scaffold
- n1nc2sc(nn2c1)-c3oc(cc3)-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.765 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.551
- 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 · 862938