Molecule card · MolClass #42070
857402
857402: 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
- 857402Mitochondrial Fusion · compound_name
- MolClass ID
- 42070
- InChIKey
- GGAKYZFQZFWTLL-UHFFFAOYSA-N
- Canonical SMILES
- O=S2(=O)(CC(c1ccccc12)N3CCOCC3)
- Standard InChI
- InChI=1S/C12H15NO3S/c14-17(15)9-11(13-5-7-16-8-6-13)10-3-1-2-4-12(10)17/h1-4,11H,5-9H2
- Stored Murcko scaffold
- O1CCN(CC1)C2c3ccccc3SC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.722
- 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 · 857402