Molecule card · MolClass #34260
57265497
57265497: 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
- 57265497Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34260
- InChIKey
- UXZQNBJNSQZWKA-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)N2CCc1ccccc12)N3CCN(CC3)S(=O)(=O)c4ccc(cc4)C(F)(F)F
- Standard InChI
- InChI=1S/C22H24F3N3O3S/c1-16(21(29)28-11-10-17-4-2-3-5-20(17)28)26-12-14-27(15-13-26)32(30,31)19-8-6-18(7-9-19)22(23,24)25/h2-9,16H,10-15H2,1H3
- Stored Murcko scaffold
- S(c1ccccc1)N2CCN(C[CH]N3c4ccccc4CC3)CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 467.506 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.93
- 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 · 57265497