Molecule card · MolClass #47174
3717043
3717043: 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
- 3717043Mitochondrial Fusion · compound_name
- MolClass ID
- 47174
- InChIKey
- OKDRKIFSPRWEIF-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cnnc1SCc2ccc(cc2)C(=O)n3ncc(C#N)c3(N)
- Standard InChI
- InChI=1S/C15H13N7OS/c1-21-9-18-20-15(21)24-8-10-2-4-11(5-3-10)14(23)22-13(17)12(6-16)7-19-22/h2-5,7,9H,8,17H2,1H3
- Stored Murcko scaffold
- n1nc(SCc2ccc(cc2)[CH]n3nccc3)[nH]c1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.349
- 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 · 3717043