Molecule card · MolClass #39541
849538
849538: 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
- 849538Mitochondrial Fusion · compound_name
- MolClass ID
- 39541
- InChIKey
- WZGZKOJPIUYGCY-BUHFOSPRSA-N
- Canonical SMILES
- CC2=C(SCCC#N)SC(=C1SC(C)=C(SCCC#N)S1)S2
- Standard InChI
- InChI=1S/C14H14N2S6/c1-9-11(17-7-3-5-15)21-13(19-9)14-20-10(2)12(22-14)18-8-4-6-16/h3-4,7-8H2,1-2H3/b14-13+
- Stored Murcko scaffold
- S1C=CSC1=C2SC=CS2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 199.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.671 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.592
- 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 · 849538