Molecule card · MolClass #33994
14732594
14732594: 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
- 14732594Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33994
- InChIKey
- WFGPASXWTWEUJM-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CNC(=O)c2cc3nc1c4ccccc4(CCc1c(n3(n2))C(F)(F)F)
- Standard InChI
- InChI=1S/C20H19F3N4O/c1-11(2)10-24-19(28)15-9-16-25-17-13-6-4-3-5-12(13)7-8-14(17)18(20(21,22)23)27(16)26-15/h3-6,9,11H,7-8,10H2,1-2H3,(H,24,28)
- Stored Murcko scaffold
- n1ccc2nc3-c4ccccc4CCc3cn12
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.
- 24817867#40148
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.096
- 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 · 14732594