Molecule card · MolClass #49478
24797931
24797931: 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
- 24797931Mitochondrial Fusion · compound_name
- MolClass ID
- 49478
- InChIKey
- KXEYVFAGHLNOEV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(c(C)s1)c4nn(cc4(CN2CCN(CC2)c3ccccn3))c5ccccc5(F)
- Standard InChI
- InChI=1S/C25H26FN5S/c1-18-15-21(19(2)32-18)25-20(17-31(28-25)23-8-4-3-7-22(23)26)16-29-11-13-30(14-12-29)24-9-5-6-10-27-24/h3-10,15,17H,11-14,16H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1N2CCN(Cc3cn(nc3-c4cscc4)-c5ccccc5)CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.573 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.352
- 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.
Mitochondrial Fusion
Dataset #19 · 24797931