Molecule card · MolClass #32983
24818494
24818494: 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
- 24818494Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32983
- InChIKey
- VDDDGPNCRVQPPU-UHFFFAOYSA-N
- Canonical SMILES
- CN(N)c1ccc2c(n1)nc(cc2C(F)(F)F)C(F)(F)F
- Standard InChI
- InChI=1S/C11H8F6N4/c1-21(18)8-3-2-5-6(10(12,13)14)4-7(11(15,16)17)19-9(5)20-8/h2-4H,18H2,1H3
- Stored Murcko scaffold
- n1cccc2cccnc12
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
- 55.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.199 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.91
- 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 · 24818494