Molecule card · MolClass #24537
4850-0051
4850-0051: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4850-0051Compound aggregation · compound_name842505Mitochondrial Fusion · compound_name
- MolClass ID
- 24537
- InChIKey
- CEZNQEDIPGJTON-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC3(CCO1)(NCCN2C(=O)CSC23))
- Standard InChI
- InChI=1S/C12H20N2O2S/c1-11(2)8-12(3-6-16-11)10-14(5-4-13-12)9(15)7-17-10/h10,13H,3-8H2,1-2H3
- Stored Murcko scaffold
- O1CCC2(NCCN3[CH]CSC32)CC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.392
- 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.
Compound aggregation
Dataset #16 · 4850-0051
Mitochondrial Fusion
Dataset #19 · 842505