Molecule card · MolClass #34681
24796493
24796493: 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
- 24796493Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34681
- InChIKey
- PRHYLQDOSABMSX-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc(cc1)NC(=O)Cc2ccc(F)cc2
- Standard InChI
- InChI=1S/C16H15FN2O2/c1-11(20)18-14-6-8-15(9-7-14)19-16(21)10-12-2-4-13(17)5-3-12/h2-9H,10H2,1H3,(H,18,20)(H,19,21)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]Cc2ccccc2
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.
- 1683269#13562
- 3226-2181#24904
- 22415312#49872
- CCC(C(=O)Nc1ccc(cc1)C(F)(F)F)c1ccccc1#154182
- COc1ccc(NC(=O)C(C)c2ccc(CC(C)C)cc2)cc1#154893
- CC(C)(C)c1ccc(NC(=O)Cc2cc(F)cc(F)c2)cc1#154921
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.22
- 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 · 24796493