Molecule card · MolClass #50068
22407956
22407956: 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
- 22407956Mitochondrial Fusion · compound_name
- MolClass ID
- 50068
- InChIKey
- XBEZOSIFDWIOMO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nc2ccccc12)SCC(=O)NCCC3=CCCCC3
- Standard InChI
- InChI=1S/C20H24N2OS/c1-15-13-20(22-18-10-6-5-9-17(15)18)24-14-19(23)21-12-11-16-7-3-2-4-8-16/h5-7,9-10,13H,2-4,8,11-12,14H2,1H3,(H,21,23)
- Stored Murcko scaffold
- n1c(SC[CH]NCCC2=CCCCC2)ccc3ccccc13
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.458
- 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 · 22407956