Molecule card · MolClass #30756
14734495
14734495: 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
- 14734495Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30756
- InChIKey
- OSKIJRZVTMMZFP-LSFURLLWSA-N
- Canonical SMILES
- CC3(C)(CC(=O)C(C=NN1C(=O)c2ccccc2(N=C1C(F)(F)F))=C(O)C3)
- Standard InChI
- InChI=1S/C18H16F3N3O3/c1-17(2)7-13(25)11(14(26)8-17)9-22-24-15(27)10-5-3-4-6-12(10)23-16(24)18(19,20)21/h3-6,9,25H,7-8H2,1-2H3/b22-9+
- Stored Murcko scaffold
- N1=CN(N=CC=2[CH]CCCC2)[CH]c3ccccc13
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.284
- 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 · 14734495