Molecule card · MolClass #43056
24799146
24799146: 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
- 24799146Mitochondrial Fusion · compound_name
- MolClass ID
- 43056
- InChIKey
- KOCHMUFFZFGQQN-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(CN2CCNC(=O)C2(CC(=O)NCc1csc(C)n1))
- Standard InChI
- InChI=1S/C19H24N4O3S/c1-13-22-15(12-27-13)10-21-18(24)9-16-19(25)20-7-8-23(16)11-14-5-3-4-6-17(14)26-2/h3-6,12,16H,7-11H2,1-2H3,(H,20,25)(H,21,24)
- Stored Murcko scaffold
- n1cscc1CN[CH]CC2[CH]NCCN2Cc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.548
- 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 · 24799146