Molecule card · MolClass #31232
49670398
49670398: 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
- 49670398Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31232
- InChIKey
- GCNPQACYJBNCKQ-UHFFFAOYSA-N
- Canonical SMILES
- Oc2ccc(N=Nc1ccccc1C(F)(F)F)c3cccnc23
- Standard InChI
- InChI=1S/C16H10F3N3O/c17-16(18,19)11-5-1-2-6-13(11)22-21-12-7-8-14(23)15-10(12)4-3-9-20-15/h1-9,23H
- Stored Murcko scaffold
- N(=Nc1cccc2ncccc12)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.762
- 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 · 49670398