Molecule card · MolClass #34189
56321377
56321377: 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
- 56321377Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34189
- InChIKey
- ZGXYQIGRCUWYMZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))c3cc(C(=O)N2CCCC(C2)C(F)(F)F)c4ccccc4(n3)
- Standard InChI
- InChI=1S/C24H23F3N2O3/c1-31-21-10-9-15(12-22(21)32-2)20-13-18(17-7-3-4-8-19(17)28-20)23(30)29-11-5-6-16(14-29)24(25,26)27/h3-4,7-10,12-13,16H,5-6,11,14H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2c(cc1-c3ccccc3)[CH]N4CCCCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.426
- 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 · 56321377