Molecule card · MolClass #46085
17402910
17402910: 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
- 17402910Mitochondrial Fusion · compound_name
- MolClass ID
- 46085
- InChIKey
- MEJDJOQCUWSAFX-YRNVUSSQSA-N
- Canonical SMILES
- CN(C)C=C1C(=O)N(CS1(=O)(=O))c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C12H13ClN2O3S/c1-14(2)7-11-12(16)15(8-19(11,17)18)10-5-3-9(13)4-6-10/h3-7H,8H2,1-2H3/b11-7+
- Stored Murcko scaffold
- S1[CH][CH]N(c2ccccc2)C1
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.
- ZINC01391028#23467
- 17411206#45959
- 17402940#47765
- 24824334#47835
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.763 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.453
- 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 · 17402910