Molecule card · MolClass #44425
24790098
24790098: 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
- 24790098Mitochondrial Fusion · compound_name
- MolClass ID
- 44425
- InChIKey
- AEBJYGDDZCXQQL-UHFFFAOYSA-N
- Canonical SMILES
- COCC(=O)N1CCC(CC1)n3nnc2cc(ccc23)C(F)(F)F
- Standard InChI
- InChI=1S/C15H17F3N4O2/c1-24-9-14(23)21-6-4-11(5-7-21)22-13-3-2-10(15(16,17)18)8-12(13)19-20-22/h2-3,8,11H,4-7,9H2,1H3
- Stored Murcko scaffold
- n1nn(c2ccccc12)C3CC[N]CC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.596
- 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 · 24790098