Molecule card · MolClass #43049
17401196
17401196: 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
- 17401196Mitochondrial Fusion · compound_name
- MolClass ID
- 43049
- InChIKey
- MCRKXWIDGORZBM-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1cccc(c1)n2nnnc2C3(CCCCC3)N4CCOCC4
- Standard InChI
- InChI=1S/C18H22F3N5O/c19-18(20,21)14-5-4-6-15(13-14)26-16(22-23-24-26)17(7-2-1-3-8-17)25-9-11-27-12-10-25/h4-6,13H,1-3,7-12H2
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)C3(N4CCOCC4)CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.643
- 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 · 17401196