Molecule card · MolClass #45385
858046
858046: 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
- 858046Mitochondrial Fusion · compound_name
- MolClass ID
- 45385
- InChIKey
- BSHPBNUQHZVVLK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1cc2cccc(c2(cc1(O)))S(=O)(=O)N3CCOCC3
- Standard InChI
- InChI=1S/C15H15NO6S/c17-13-9-11-10(8-12(13)15(18)19)2-1-3-14(11)23(20,21)16-4-6-22-7-5-16/h1-3,8-9,17H,4-7H2,(H,18,19)
- Stored Murcko scaffold
- O1CCN(Sc2cccc3ccccc23)CC1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.614
- 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 · 858046