Molecule card · MolClass #29600
24817877
24817877: 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
- 24817877Antifungal Pump Inhibitors · compound_name24817877Mitochondrial Fusion · compound_name
- MolClass ID
- 29600
- InChIKey
- MRIAGHLWRXIVTH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nc(n1)n2cc(nn2)c3cccc(N)c3)C(F)(F)F
- Standard InChI
- InChI=1S/C14H11F3N6/c1-8-5-12(14(15,16)17)20-13(19-8)23-7-11(21-22-23)9-3-2-4-10(18)6-9/h2-7H,18H2,1H3
- Stored Murcko scaffold
- n1nn(cc1-c2ccccc2)-c3ncccn3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 82.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.426
- 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 · 24817877
Mitochondrial Fusion
Dataset #19 · 24817877