Molecule card · MolClass #28795
85198179
85198179: 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
- 85198179Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28795
- InChIKey
- UXZGMLGUCDMBNX-ZMOGYAJESA-N
- Canonical SMILES
- CC(=O)Oc4ccc(C#CC=C2c3ccccc3(C(=O)N2(c1ccccc1)))cc4
- Standard InChI
- InChI=1S/C25H17NO3/c1-18(27)29-21-16-14-19(15-17-21)8-7-13-24-22-11-5-6-12-23(22)25(28)26(24)20-9-3-2-4-10-20/h2-6,9-17H,1H3/b24-13+
- Stored Murcko scaffold
- C(#Cc1ccccc1)C=C2c3ccccc3[CH]N2c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.661
- 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 · 85198179