Molecule card · MolClass #48986
24829495
24829495: 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
- 24829495Mitochondrial Fusion · compound_name
- MolClass ID
- 48986
- InChIKey
- KGLIOXNBVPTMIW-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)[n+]3c(cn2c4ccccc4(CCc23))c5cccs5
- Standard InChI
- InChI=1S/C22H19N2OS/c1-25-18-8-4-7-17(14-18)24-20(21-10-5-13-26-21)15-23-19-9-3-2-6-16(19)11-12-22(23)24/h2-10,13-15H,11-12H2,1H3/q+1
- Stored Murcko scaffold
- s1cccc1-c2cn3-c4ccccc4CCc3[n+]2-c5ccccc5
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.669
- 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 · 24829495