Molecule card · MolClass #51333
16952727
16952727: 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
- 16952727Mitochondrial Fusion · compound_name
- MolClass ID
- 51333
- InChIKey
- XGJKKNLSCCQUEF-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(cc1)OCCC(=O)NC2=NCCS2
- Standard InChI
- InChI=1S/C16H22N2O2S/c1-16(2,3)12-4-6-13(7-5-12)20-10-8-14(19)18-15-17-9-11-21-15/h4-7H,8-11H2,1-3H3,(H,17,18,19)
- Stored Murcko scaffold
- N1=C(SCC1)N[CH]CCOc2ccccc2
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
- 75.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.403
- 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 · 16952727