Molecule card · MolClass #38152
856846
856846: 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
- 856846Mitochondrial Fusion · compound_name
- MolClass ID
- 38152
- InChIKey
- WOAIYBQMKKZABM-XDHOZWIPSA-N
- Canonical SMILES
- COc1ccc(cc1)C=NCCC2(O)(CC(C)N(C)CC2(C))
- Standard InChI
- InChI=1S/C18H28N2O2/c1-14-13-20(3)15(2)11-18(14,21)9-10-19-12-16-5-7-17(22-4)8-6-16/h5-8,12,14-15,21H,9-11,13H2,1-4H3/b19-12+
- Stored Murcko scaffold
- N(=Cc1ccccc1)CCC2CCNCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.637
- 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 · 856846