Molecule card · MolClass #42456
24804072
24804072: 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
- 24804072Mitochondrial Fusion · compound_name
- MolClass ID
- 42456
- InChIKey
- OEHFYGIORRHUJD-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(N(O)C(=O)Nc1ccc(cc1)Cl)C(C)(C)SC2=S
- Standard InChI
- InChI=1S/C13H16ClN3O2S2/c1-13(2)10(16(3)12(20)21-13)17(19)11(18)15-9-6-4-8(14)5-7-9/h4-7,10,19H,1-3H3,(H,15,18)
- Stored Murcko scaffold
- [N]1[CH]SCC1[N][CH]Nc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.871 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.797
- 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 · 24804072