Molecule card · MolClass #38501
17508829
17508829: 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
- 17508829Mitochondrial Fusion · compound_name
- MolClass ID
- 38501
- InChIKey
- XDNXYWGWGVOOLQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3c(CCOC(=O)c1ccccc1)sc[n+]3(Cc2ccccc2)
- Standard InChI
- InChI=1S/C20H20NO2S/c1-16-19(12-13-23-20(22)18-10-6-3-7-11-18)24-15-21(16)14-17-8-4-2-5-9-17/h2-11,15H,12-14H2,1H3/q+1
- Stored Murcko scaffold
- O([CH]c1ccccc1)CCc2sc[n+](c2)Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.903
- 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 · 17508829