Molecule card · MolClass #50453
17513569
17513569: 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
- 17513569Mitochondrial Fusion · compound_name
- MolClass ID
- 50453
- InChIKey
- OFHDYWCFIYUAOT-YFHOEESVSA-N
- Canonical SMILES
- CN(C)C(=O)C(C#N)=Cc1cc(c(o1)Sc2ccc(cc2)Cl)Br
- Standard InChI
- InChI=1S/C16H12BrClN2O2S/c1-20(2)15(21)10(9-19)7-12-8-14(17)16(22-12)23-13-5-3-11(18)4-6-13/h3-8H,1-2H3/b10-7-
- Stored Murcko scaffold
- o1cccc1Sc2ccccc2
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.
- 24830885#28200
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.702 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.762
- 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 · 17513569