Molecule card · MolClass #47678
3717185
3717185: 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
- 3717185Mitochondrial Fusion · compound_name
- MolClass ID
- 47678
- InChIKey
- DGMYEXAJIRZMAE-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)S(=O)(=O)c1cccc(c1)c2nnc(n2(N))SCc4cc(cc3COCOc34)Cl
- Standard InChI
- InChI=1S/C19H20ClN5O4S2/c1-24(2)31(26,27)16-5-3-4-12(8-16)18-22-23-19(25(18)21)30-10-14-7-15(20)6-13-9-28-11-29-17(13)14/h3-8H,9-11,21H2,1-2H3
- Stored Murcko scaffold
- n1nc([nH]c1SCc2cccc3c2OCOC3)-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 481.979 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.822
- 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 · 3717185