Molecule card · MolClass #30153
24707986
24707986: 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
- 24707986Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30153
- InChIKey
- KTMVENSRVUMVHB-UHFFFAOYSA-N
- Canonical SMILES
- Cn3c4ccccc4(cc3(c1nnn(n1)c2ccc(F)cc2))
- Standard InChI
- InChI=1S/C16H12FN5/c1-21-14-5-3-2-4-11(14)10-15(21)16-18-20-22(19-16)13-8-6-12(17)7-9-13/h2-10H,1H3
- Stored Murcko scaffold
- n1nn(nc1-c2cc3ccccc3[nH]2)-c4ccccc4
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.
- 24707832#36303
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
- 48.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.475
- 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 · 24707986