Molecule card · MolClass #32415
14744491
14744491: 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
- 14744491Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32415
- InChIKey
- IKOYWCSTYAXJCF-GDNBJRDFSA-N
- Canonical SMILES
- CC4=Nc1ccccc1C4(=Cc2nc(oc2(O))c3ccc(cc3)C(F)(F)F)
- Standard InChI
- InChI=1S/C20H13F3N2O2/c1-11-15(14-4-2-3-5-16(14)24-11)10-17-19(26)27-18(25-17)12-6-8-13(9-7-12)20(21,22)23/h2-10,26H,1H3/b15-10-
- Stored Murcko scaffold
- N1=CC(=Cc2nc(oc2)-c3ccccc3)c4ccccc14
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
- 3
- 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
- 58.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.783
- 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 · 14744491