Molecule card · MolClass #42709
24805854
24805854: 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
- 24805854Mitochondrial Fusion · compound_name
- MolClass ID
- 42709
- InChIKey
- PEFAWGUYHGUYEN-UHFFFAOYSA-N
- Canonical SMILES
- OC4Cn3c1ccccc1[n+](CC(=O)c2ccccc2)c3SC4
- Standard InChI
- InChI=1S/C18H17N2O2S/c21-14-10-19-15-8-4-5-9-16(15)20(18(19)23-12-14)11-17(22)13-6-2-1-3-7-13/h1-9,14,21H,10-12H2/q+1
- Stored Murcko scaffold
- S1c2n(c3ccccc3[n+]2C[CH]c4ccccc4)CCC1
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.
- 24805864#27471
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.423
- 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 · 24805854