Molecule card · MolClass #49463
24800286
24800286: 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
- 24800286Mitochondrial Fusion · compound_name
- MolClass ID
- 49463
- InChIKey
- ITWKHNKRPXIABE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n3cc(CNCCc2cscn2)c(n3)c4ccc(F)cc4
- Standard InChI
- InChI=1S/C22H21FN4S/c1-16-2-8-21(9-3-16)27-13-18(12-24-11-10-20-14-28-15-25-20)22(26-27)17-4-6-19(23)7-5-17/h2-9,13-15,24H,10-12H2,1H3
- Stored Murcko scaffold
- n1cscc1CCNCc2cn(nc2-c3ccccc3)-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.858
- 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 · 24800286