Molecule card · MolClass #47832
849620
849620: 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
- 849620Mitochondrial Fusion · compound_name
- MolClass ID
- 47832
- InChIKey
- SDMDKNIEDIZLFG-UHFFFAOYSA-N
- Canonical SMILES
- N#CCCCCn2c3ccccc3(nc2(c1cncs1))
- Standard InChI
- InChI=1S/C15H14N4S/c16-8-4-1-5-9-19-13-7-3-2-6-12(13)18-15(19)14-10-17-11-20-14/h2-3,6-7,10-11H,1,4-5,9H2
- Stored Murcko scaffold
- n1csc(c1)-c2nc3ccccc3[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.
- 49669848#30149
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 82.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.146
- 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 · 849620