Molecule card · MolClass #52034
4264094
4264094: 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
- 4264094Mitochondrial Fusion · compound_name
- MolClass ID
- 52034
- InChIKey
- XKVGIRTZXPRDLZ-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=O)(=O)CCSc1nc2CCCCc2(cc1(C#N))
- Standard InChI
- InChI=1S/C14H18N2O2S2/c1-2-20(17,18)8-7-19-14-12(10-15)9-11-5-3-4-6-13(11)16-14/h9H,2-8H2,1H3
- Stored Murcko scaffold
- n1cccc2c1CCCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.35
- 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 · 4264094