Molecule card · MolClass #28367
17508005
17508005: 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
- 17508005Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28367
- InChIKey
- JJARCHFROJHLTJ-UHFFFAOYSA-N
- Canonical SMILES
- CCC=1CC(O)(N(N=1)C(=O)CCc2ccccc2(O))C(F)(F)F
- Standard InChI
- InChI=1S/C15H17F3N2O3/c1-2-11-9-14(23,15(16,17)18)20(19-11)13(22)8-7-10-5-3-4-6-12(10)21/h3-6,21,23H,2,7-9H2,1H3
- Stored Murcko scaffold
- N1=CCCN1[CH]CCc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.116
- 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 · 17508005