Molecule card · MolClass #48872
4257053
4257053: 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
- 4257053Mitochondrial Fusion · compound_name
- MolClass ID
- 48872
- InChIKey
- ZALYLQWBVSQZSX-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn2nnnc2(NCc1cccs1)
- Standard InChI
- InChI=1S/C10H15N5S/c1-2-3-6-15-10(12-13-14-15)11-8-9-5-4-7-16-9/h4-5,7H,2-3,6,8H2,1H3,(H,11,12,14)
- Stored Murcko scaffold
- n1n[nH]c(n1)NCc2sccc2
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.
- 14727515#27067
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.47
- 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 · 4257053