Molecule card · MolClass #47380
4243527
4243527: 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
- 4243527Mitochondrial Fusion · compound_name
- MolClass ID
- 47380
- InChIKey
- CKNKETHWBOCDMC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc1ccccc1)NCCn3ccc2ccccc23
- Standard InChI
- InChI=1S/C18H18N2O2/c21-18(14-22-16-7-2-1-3-8-16)19-11-13-20-12-10-15-6-4-5-9-17(15)20/h1-10,12H,11,13-14H2,(H,19,21)
- Stored Murcko scaffold
- O(c1ccccc1)C[CH]NCCn2ccc3ccccc32
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.378
- 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 · 4243527