Molecule card · MolClass #34900
22404804
22404804: 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
- 22404804Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34900
- InChIKey
- WUMWXZBZEAAGLU-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc2ccccc2(OC(C)C(=O)NC(C)c1ccc(F)cc1)
- Standard InChI
- InChI=1S/C19H21FN2O3/c1-12(15-8-10-16(20)11-9-15)21-19(24)13(2)25-18-7-5-4-6-17(18)22-14(3)23/h4-13H,1-3H3,(H,21,24)(H,22,23)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]NCc2ccccc2
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.
- 1522552#12489
- 1502196#12715
- 4260376#35399
- Cc1cc(Cl)ccc1OCC(=O)NCc1ccccc1#152383
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.286
- 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 · 22404804