Molecule card · MolClass #32447
24818163
24818163: 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
- 24818163Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32447
- InChIKey
- WPTRGRQDGSSMAA-UHFFFAOYSA-N
- Canonical SMILES
- CN4CCN(CCc2cn3nc(nc3(nc2(c1ccc(F)cc1)))SC)CC4
- Standard InChI
- InChI=1S/C19H23FN6S/c1-24-9-11-25(12-10-24)8-7-15-13-26-18(22-19(23-26)27-2)21-17(15)14-3-5-16(20)6-4-14/h3-6,13H,7-12H2,1-2H3
- Stored Murcko scaffold
- n1cnn2cc(c(nc12)-c3ccccc3)CCN4CCNCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.491 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.49
- 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 · 24818163