Molecule card · MolClass #52179
4245002
4245002: 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
- 4245002Mitochondrial Fusion · compound_name
- MolClass ID
- 52179
- InChIKey
- FJUMTCQTEBSJIZ-UHFFFAOYSA-N
- Canonical SMILES
- COCCCNC(=O)CS(=O)(=O)Cc1nc(oc1(C))c2cccc(c2)OC
- Standard InChI
- InChI=1S/C18H24N2O6S/c1-13-16(11-27(22,23)12-17(21)19-8-5-9-24-2)20-18(26-13)14-6-4-7-15(10-14)25-3/h4,6-7,10H,5,8-9,11-12H2,1-3H3,(H,19,21)
- Stored Murcko scaffold
- n1ccoc1-c2ccccc2
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.
- 3037002#17893
- ZINC01495950#23454
- 22408619#37989
- 17406886#38887
- 14727846#39123
- 857399#40858
- 4246522#52166
- CCCCOc1ccc(cc1)c1oc(=O)c(=COCC)n1#151646
- COc1cccc(c1)c1oc(N)c(n1)C#N#154896
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.868
- 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 · 4245002