Molecule card · MolClass #33059
24819485
24819485: 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
- 24819485Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33059
- InChIKey
- AKEBCIZZGFGLMC-CMDGGOBGSA-N
- Canonical SMILES
- CCCSc2nnc(C)c(C=CNc1ccc(F)cc1)n2
- Standard InChI
- InChI=1S/C15H17FN4S/c1-3-10-21-15-18-14(11(2)19-20-15)8-9-17-13-6-4-12(16)5-7-13/h4-9,17H,3,10H2,1-2H3/b9-8+
- Stored Murcko scaffold
- n1ncc(nc1)C=CNc2ccccc2
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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.807
- 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 · 24819485