Molecule card · MolClass #51309
16953879
16953879: 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
- 16953879Mitochondrial Fusion · compound_name
- MolClass ID
- 51309
- InChIKey
- PAXVTQTZQGGPFN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nc(cs1)c2cc(Cl)sc2Cl)c3ccccc3
- Standard InChI
- InChI=1S/C14H8Cl2N2OS2/c15-11-6-9(12(16)21-11)10-7-20-14(17-10)18-13(19)8-4-2-1-3-5-8/h1-7H,(H,17,18,19)
- Stored Murcko scaffold
- n1c(scc1-c2cscc2)N[CH]c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.678
- 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 · 16953879