Molecule card · MolClass #37446
24821296
24821296: 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
- 24821296Mitochondrial Fusion · compound_name
- MolClass ID
- 37446
- InChIKey
- RLLCIKZRVKRYBK-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)S(=O)(=O)NNC(=O)c2cn(cn2)c3cccc(C)n3
- Standard InChI
- InChI=1S/C17H17N5O4S/c1-12-4-3-5-16(19-12)22-10-15(18-11-22)17(23)20-21-27(24,25)14-8-6-13(26-2)7-9-14/h3-11,21H,1-2H3,(H,20,23)
- Stored Murcko scaffold
- n1ccccc1-n2cnc([CH]NNSc3ccccc3)c2
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.
- 24824490#37756
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.415 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.69
- 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 · 24821296