Molecule card · MolClass #48119
22406989
22406989: 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
- 22406989Mitochondrial Fusion · compound_name
- MolClass ID
- 48119
- InChIKey
- MBHQKSQKJQNXFY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c4c[n+](c2ccc(cc2)OC)c5CCc3ccccc3n45
- Standard InChI
- InChI=1S/C25H23N2O2/c1-28-21-12-7-19(8-13-21)24-17-26(20-10-14-22(29-2)15-11-20)25-16-9-18-5-3-4-6-23(18)27(24)25/h3-8,10-15,17H,9,16H2,1-2H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)-c2c[n+](-c3ccccc3)c4n2-c5ccccc5CC4
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.463 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.823
- 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 · 22406989