Molecule card · MolClass #34288
49724313
49724313: 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
- 49724313Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34288
- InChIKey
- WUHRBNYQSDVHPG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c2cc(COc1cccc(c1)C(F)(F)F)on2)N3CCC(CC3)c4ccncc4
- Standard InChI
- InChI=1S/C22H20F3N3O3/c23-22(24,25)17-2-1-3-18(12-17)30-14-19-13-20(27-31-19)21(29)28-10-6-16(7-11-28)15-4-8-26-9-5-15/h1-5,8-9,12-13,16H,6-7,10-11,14H2
- Stored Murcko scaffold
- n1ccc(cc1)C2CCN([CH]c3noc(c3)COc4ccccc4)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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.761
- 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 · 49724313