Molecule card · MolClass #39196
16953176
16953176: 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
- 16953176Mitochondrial Fusion · compound_name
- MolClass ID
- 39196
- InChIKey
- WGWSMHYZCOSDNR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)C(=C(NCc2ccco2)[S-])[n+]3ccccc3
- Standard InChI
- InChI=1S/C20H18N2O2S/c1-15-7-9-16(10-8-15)19(23)18(22-11-3-2-4-12-22)20(25)21-14-17-6-5-13-24-17/h2-13H,14H2,1H3,(H-,21,23,25)
- Stored Murcko scaffold
- o1cccc1CNC=C([CH]c2ccccc2)[n+]3ccccc3
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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.552
- 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 · 16953176