Molecule card · MolClass #33402
47196639
47196639: 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
- 47196639Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33402
- InChIKey
- JFTFVUCMFSVJDT-UHFFFAOYSA-N
- Canonical SMILES
- CN(CCc1ccccc1)C2CCCN(C2)S(=O)(=O)CC(F)(F)F
- Standard InChI
- InChI=1S/C16H23F3N2O2S/c1-20(11-9-14-6-3-2-4-7-14)15-8-5-10-21(12-15)24(22,23)13-16(17,18)19/h2-4,6-7,15H,5,8-13H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CCNC2CNCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.281
- 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 · 47196639