Molecule card · MolClass #31122
14735631
14735631: 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
- 14735631Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31122
- InChIKey
- UJEUIWBLCJAUBD-UHFFFAOYSA-N
- Canonical SMILES
- COC(CNC(=O)c1ccc3c(c1)nc(C)n3(c2cccc(F)c2))OC
- Standard InChI
- InChI=1S/C19H20FN3O3/c1-12-22-16-9-13(19(24)21-11-18(25-2)26-3)7-8-17(16)23(12)15-6-4-5-14(20)10-15/h4-10,18H,11H2,1-3H3,(H,21,24)
- Stored Murcko scaffold
- n1cn(-c2ccccc2)c3ccccc13
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
- 5
- 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
- 65.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.783
- 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 · 14735631