Molecule card · MolClass #29339
14729225
14729225: 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
- 14729225Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29339
- InChIKey
- OCQPDVAVDUSOGL-HTAPYJJXSA-N
- Canonical SMILES
- O=C(N=CNOCc1cccc(c1)C(F)(F)F)N5OCC4COc3ccc2ccccc2c3C45
- Standard InChI
- InChI=1S/C24H20F3N3O4/c25-24(26,27)18-6-3-4-15(10-18)11-33-29-14-28-23(31)30-22-17(13-34-30)12-32-20-9-8-16-5-1-2-7-19(16)21(20)22/h1-10,14,17,22H,11-13H2,(H,28,29,31)/t17-,22+/m0/s1
- Stored Murcko scaffold
- N(=CNOCc1ccccc1)[CH]N2OCC3COc4ccc5ccccc5c4C23
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.126
- 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 · 14729225