Molecule card · MolClass #32320
24819090
24819090: 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
- 24819090Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32320
- InChIKey
- NSMOKHSHBFGYBM-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc3ncnn3(c(C)c2(Cc1cccc(F)c1))
- Standard InChI
- InChI=1S/C14H13FN4/c1-9-13(7-11-4-3-5-12(15)6-11)10(2)19-14(18-9)16-8-17-19/h3-6,8H,7H2,1-2H3
- Stored Murcko scaffold
- n1cnn2cc(cnc12)Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.228
- 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 · 24819090