Molecule card · MolClass #43554
857824
857824: 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
- 857824Mitochondrial Fusion · compound_name
- MolClass ID
- 43554
- InChIKey
- LSKHYZWATUNEAT-UHFFFAOYSA-N
- Canonical SMILES
- Oc3c4nc1ccc(F)cc1c4(ncn3(CCCN2CCOCC2))
- Standard InChI
- InChI=1S/C17H19FN4O2/c18-12-2-3-14-13(10-12)15-16(20-14)17(23)22(11-19-15)5-1-4-21-6-8-24-9-7-21/h2-3,10-11,23H,1,4-9H2
- Stored Murcko scaffold
- n1cn(cc-2nc3ccccc3c12)CCCN4CCOCC4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.357 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.085
- 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 · 857824