Molecule card · MolClass #42977
865179
865179: 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
- 865179Mitochondrial Fusion · compound_name
- MolClass ID
- 42977
- InChIKey
- WCLXPBHKDKKIGY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2OC4(C=Cc2(c1))(N(CCO)c3ccccc3C4(C)(C))
- Standard InChI
- InChI=1S/C21H23NO3/c1-20(2)17-6-4-5-7-18(17)22(12-13-23)21(20)11-10-15-14-16(24-3)8-9-19(15)25-21/h4-11,14,23H,12-13H2,1-3H3
- Stored Murcko scaffold
- O1c2ccccc2C=CC13Nc4ccccc4C3
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
- 2
- 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
- 41.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.841
- 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 · 865179