Molecule card · MolClass #49639
24788815
24788815: 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
- 24788815Mitochondrial Fusion · compound_name
- MolClass ID
- 49639
- InChIKey
- KFZZMQVRKSUBJK-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCCCN1c4nc(C)nc3c4(c(C)c(C(=O)Nc2cccc(c2)C(F)(F)F)s3)
- Standard InChI
- InChI=1S/C22H23F3N4OS/c1-12-7-4-5-10-29(12)19-17-13(2)18(31-21(17)27-14(3)26-19)20(30)28-16-9-6-8-15(11-16)22(23,24)25/h6,8-9,11-12H,4-5,7,10H2,1-3H3,(H,28,30)
- Stored Murcko scaffold
- n1cnc(c2cc(sc12)[CH]Nc3ccccc3)N4CCCCC4
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.506 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.991
- 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 · 24788815