Molecule card · MolClass #30395
24807143
24807143: 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
- 24807143Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30395
- InChIKey
- BFKKEPHKHJCDST-UHFFFAOYSA-N
- Canonical SMILES
- NNc1ccc2nnc(n2(n1))C(F)(F)C(F)(F)C(F)(F)F
- Standard InChI
- InChI=1S/C8H5F7N6/c9-6(10,7(11,12)8(13,14)15)5-19-18-4-2-1-3(17-16)20-21(4)5/h1-2H,16H2,(H,17,20)
- Stored Murcko scaffold
- n1nc2cccnn2c1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.155 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.124
- 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 · 24807143