Molecule card · MolClass #33022
24824333
24824333: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24824333Antifungal Pump Inhibitors · compound_name24824333Mitochondrial Fusion · compound_name
- MolClass ID
- 33022
- InChIKey
- IAAPPSQBDFGSAL-UHFFFAOYSA-N
- Canonical SMILES
- N=C1c3ccccc3(N=NN1c2ccc(cc2)C(F)(F)F)
- Standard InChI
- InChI=1S/C14H9F3N4/c15-14(16,17)9-5-7-10(8-6-9)21-13(18)11-3-1-2-4-12(11)19-20-21/h1-8,18H
- Stored Murcko scaffold
- N1=NN([CH]c2ccccc12)c3ccccc3
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.
- 7978220#45878
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.861
- 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 · 24824333
Mitochondrial Fusion
Dataset #19 · 24824333