Molecule card · MolClass #49967
22411197
22411197: 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
- 22411197Mitochondrial Fusion · compound_name
- MolClass ID
- 49967
- InChIKey
- HTGHAZURZOWRMI-ACCUITESSA-N
- Canonical SMILES
- COc3cc(C=CC(=O)OCC(=O)Nc1cccc(c1)Oc2ccccc2)ccc3(O)
- Standard InChI
- InChI=1S/C24H21NO6/c1-29-22-14-17(10-12-21(22)26)11-13-24(28)30-16-23(27)25-18-6-5-9-20(15-18)31-19-7-3-2-4-8-19/h2-15,26H,16H2,1H3,(H,25,27)/b13-11+
- Stored Murcko scaffold
- O([CH]C=Cc1ccccc1)C[CH]Nc2cccc(Oc3ccccc3)c2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.428 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.69
- 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 · 22411197