Molecule card · MolClass #50875
17415665
17415665: 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
- 17415665Mitochondrial Fusion · compound_name
- MolClass ID
- 50875
- InChIKey
- KOXBMNHXCXHWIV-RQZCQDPDSA-N
- Canonical SMILES
- COc2cc(C=NO)cc(c2(OS(=O)(=O)c1ccc(C)cc1))Br
- Standard InChI
- InChI=1S/C15H14BrNO5S/c1-10-3-5-12(6-4-10)23(19,20)22-15-13(16)7-11(9-17-18)8-14(15)21-2/h3-9,18H,1-2H3/b17-9+
- Stored Murcko scaffold
- O(Sc1ccccc1)c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.971
- 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 · 17415665