Molecule card · MolClass #34153
57267157
57267157: 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
- 57267157Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34153
- InChIKey
- PQIOBPOOBGZFIC-UHFFFAOYSA-N
- Canonical SMILES
- Cc4noc(C)c4(COc3ccccc3(C(=O)N1CCN(CC1)c2cccc(c2)C(F)(F)F))
- Standard InChI
- InChI=1S/C24H24F3N3O3/c1-16-21(17(2)33-28-16)15-32-22-9-4-3-8-20(22)23(31)30-12-10-29(11-13-30)19-7-5-6-18(14-19)24(25,26)27/h3-9,14H,10-13,15H2,1-2H3
- Stored Murcko scaffold
- n1occ(c1)COc2ccccc2[CH]N3CCN(c4ccccc4)CC3
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
- 58.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 459.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.144
- 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 · 57267157