Molecule card · MolClass #28897
47204400
47204400: 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
- 47204400Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28897
- InChIKey
- QFJJOWARYZQXOV-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(O)=C3C(C1)=Nc4ccccc4(NC3(c2ccccc2(F))))
- Standard InChI
- InChI=1S/C21H21FN2O/c1-21(2)11-17-19(18(25)12-21)20(13-7-3-4-8-14(13)22)24-16-10-6-5-9-15(16)23-17/h3-10,20,24-25H,11-12H2,1-2H3
- Stored Murcko scaffold
- N=1c2ccccc2NC(c3ccccc3)C4=CCCCC14
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.978
- 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 · 47204400