Molecule card · MolClass #38149
857279
857279: 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
- 857279Mitochondrial Fusion · compound_name
- MolClass ID
- 38149
- InChIKey
- KHLYPNYZYMYTHL-UHFFFAOYSA-N
- Canonical SMILES
- Oc3c4nc1ccccc1c4(ncn3(CCC2=CCCCC2))
- Standard InChI
- InChI=1S/C18H19N3O/c22-18-17-16(14-8-4-5-9-15(14)20-17)19-12-21(18)11-10-13-6-2-1-3-7-13/h4-6,8-9,12,22H,1-3,7,10-11H2
- Stored Murcko scaffold
- n1cn(cc-2nc3ccccc3c12)CCC4=CCCCC4
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.
- 14743227#37464
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.271
- 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 · 857279