Molecule card · MolClass #44548
3717339
3717339: 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
- 3717339Mitochondrial Fusion · compound_name
- MolClass ID
- 44548
- InChIKey
- SNRXXYGXLMASHT-UHFFFAOYSA-N
- Canonical SMILES
- COCCn1c3ccccc3(nc1SCC(=O)Nc2ncc(c(C)c2Cl)Cl)
- Standard InChI
- InChI=1S/C18H18Cl2N4O2S/c1-11-12(19)9-21-17(16(11)20)23-15(25)10-27-18-22-13-5-3-4-6-14(13)24(18)7-8-26-2/h3-6,9H,7-8,10H2,1-2H3,(H,21,23,25)
- Stored Murcko scaffold
- n1ccccc1N[CH]CSc2nc3ccccc3[nH]2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.602
- 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 · 3717339