Molecule card · MolClass #31305
7968318
7968318: 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
- 7968318Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31305
- InChIKey
- FOJBATYLECKUFU-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c3cnnc(O)c3(c(C)n2(Cc1ccc(F)cc1))
- Standard InChI
- InChI=1S/C15H14FN3O/c1-9-13-7-17-18-15(20)14(13)10(2)19(9)8-11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3,(H,18,20)
- Stored Murcko scaffold
- n1ncc2cn(cc2c1)Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.374
- 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 · 7968318