Molecule card · MolClass #32504
49649767
49649767: 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
- 49649767Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32504
- InChIKey
- JWYZSJVQTPWXAG-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCNC(=O)CN3C(=O)c1cccn1c2ccc(F)cc23
- Standard InChI
- InChI=1S/C17H19FN4O2/c1-20(2)9-7-19-16(23)11-22-15-10-12(18)5-6-13(15)21-8-3-4-14(21)17(22)24/h3-6,8,10H,7,9,11H2,1-2H3,(H,19,23)
- Stored Murcko scaffold
- n1cc2cccn2c3ccccc13
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
- 5
- 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
- 57.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.97
- 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 · 49649767