Molecule card · MolClass #46980
16953613
16953613: 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
- 16953613Mitochondrial Fusion · compound_name
- MolClass ID
- 46980
- InChIKey
- ZIGOKIBQBDODBD-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1c(C)c(C(=O)OC)sc1S(=O)(=O)N2CCC(CC2)C(=O)O
- Standard InChI
- InChI=1S/C15H19NO8S2/c1-8-10(13(19)23-2)15(25-11(8)14(20)24-3)26(21,22)16-6-4-9(5-7-16)12(17)18/h9H,4-7H2,1-3H3,(H,17,18)
- Stored Murcko scaffold
- s1cccc1SN2CCCCC2
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.
- 22400439#34939
- 24792832#48372
- Brc1sc(cc1Br)S(=O)(=O)N1CCCCC1#154862
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- 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
- 163.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.316
- 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 · 16953613