Molecule card · MolClass #46911
858327
858327: 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
- 858327Mitochondrial Fusion · compound_name
- MolClass ID
- 46911
- InChIKey
- KRZAZGHRYXVEHZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc4c(c1)c(C(O)CN2CCC3(CC2)(OCCO3))c(C)n4(C)
- Standard InChI
- InChI=1S/C20H28N2O4/c1-14-19(16-12-15(24-3)4-5-17(16)21(14)2)18(23)13-22-8-6-20(7-9-22)25-10-11-26-20/h4-5,12,18,23H,6-11,13H2,1-3H3
- Stored Murcko scaffold
- O1CCOC12CCN(CCc3c[nH]c4ccccc43)CC2
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
- 4
- 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
- 56.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.814
- 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 · 858327