Molecule card · MolClass #28403
24822380
24822380: 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
- 24822380Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28403
- InChIKey
- ODFUMZBGOYJHIQ-UHFFFAOYSA-N
- Canonical SMILES
- Oc2nnc(CNc1cccc(c1)C(F)(F)F)c3ccccc23
- Standard InChI
- InChI=1S/C16H12F3N3O/c17-16(18,19)10-4-3-5-11(8-10)20-9-14-12-6-1-2-7-13(12)15(23)22-21-14/h1-8,20H,9H2,(H,22,23)
- Stored Murcko scaffold
- n1nc(c2ccccc2c1)CNc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.898
- 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 · 24822380