Molecule card · MolClass #49884
22415497
22415497: 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
- 22415497Mitochondrial Fusion · compound_name
- MolClass ID
- 49884
- InChIKey
- SQUOOHVAWBWZSM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COc1ccccc1)Nc3ccccc3(Oc2ccccc2)
- Standard InChI
- InChI=1S/C20H17NO3/c22-20(15-23-16-9-3-1-4-10-16)21-18-13-7-8-14-19(18)24-17-11-5-2-6-12-17/h1-14H,15H2,(H,21,22)
- Stored Murcko scaffold
- O(c1ccccc1)c2ccccc2N[CH]COc3ccccc3
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
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.156
- 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 · 22415497