Molecule card · MolClass #36601
858286
858286: 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
- 858286Mitochondrial Fusion · compound_name
- MolClass ID
- 36601
- InChIKey
- RKHBBSUBYAXBDP-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CC1(C)(NC(=O)c2c(C)sc(C(=O)OCC)c2(N1))
- Standard InChI
- InChI=1S/C15H20N2O5S/c1-5-21-9(18)7-15(4)16-11-10(13(19)17-15)8(3)23-12(11)14(20)22-6-2/h16H,5-7H2,1-4H3,(H,17,19)
- Stored Murcko scaffold
- s1cc2[CH]NCNc2c1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.699
- 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 · 858286