Molecule card · MolClass #26069
49642769
49642769: 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
- 49642769Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26069
- InChIKey
- ZYOXLJFCXRKLEY-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c3nnc2c1ccccc1c(nn23)Cl
- Standard InChI
- InChI=1S/C10H4ClF3N4/c11-7-5-3-1-2-4-6(5)8-15-16-9(10(12,13)14)18(8)17-7/h1-4H
- Stored Murcko scaffold
- n1nc2c3ccccc3cnn2c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.614 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.857
- 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 · 49642769