Molecule card · MolClass #48545
24799606
24799606: 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
- 24799606Mitochondrial Fusion · compound_name
- MolClass ID
- 48545
- InChIKey
- XOTFKNKNHYNZOM-FNORWQNLSA-N
- Canonical SMILES
- COc3ccccc3(C=CCN2CCN(Cc1ccc(C)o1)C(CCO)C2)
- Standard InChI
- InChI=1S/C22H30N2O3/c1-18-9-10-21(27-18)17-24-14-13-23(16-20(24)11-15-25)12-5-7-19-6-3-4-8-22(19)26-2/h3-10,20,25H,11-17H2,1-2H3/b7-5+
- Stored Murcko scaffold
- o1cccc1CN2CCN(CC=Cc3ccccc3)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.
- 24800379#46797
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.262
- 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 · 24799606