Molecule card · MolClass #30392
49649567
49649567: 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
- 49649567Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30392
- InChIKey
- UCCHHWRPXOODEU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(c1)OC)n3c(CCC(=O)O)ccc3(c2ccc(F)cc2)
- Standard InChI
- InChI=1S/C21H20FNO4/c1-26-17-9-11-19(20(13-17)27-2)23-16(8-12-21(24)25)7-10-18(23)14-3-5-15(22)6-4-14/h3-7,9-11,13H,8,12H2,1-2H3,(H,24,25)
- Stored Murcko scaffold
- c1ccc(cc1)-c2cccn2-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.239
- 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 · 49649567