Molecule card · MolClass #49221
24816970
24816970: 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
- 24816970Mitochondrial Fusion · compound_name
- MolClass ID
- 49221
- InChIKey
- UUSYTIHURXSSDR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccc(c1)C(F)(F)F)n3cc(c2ccccn2)c(n3)N4CCOCC4
- Standard InChI
- InChI=1S/C20H18F3N5O2/c21-20(22,23)14-4-3-5-15(12-14)25-19(29)28-13-16(17-6-1-2-7-24-17)18(26-28)27-8-10-30-11-9-27/h1-7,12-13H,8-11H2,(H,25,29)
- Stored Murcko scaffold
- n1ccccc1-c2cn(nc2N3CCOCC3)[CH]Nc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.385 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.439
- 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 · 24816970