Molecule card · MolClass #49583
24794420
24794420: 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
- 24794420Mitochondrial Fusion · compound_name
- MolClass ID
- 49583
- InChIKey
- LBFZDXJHGLLUAA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(nc1)Nc2nc(cs2)c3cccs3
- Standard InChI
- InChI=1S/C13H11N3S2/c1-9-4-5-12(14-7-9)16-13-15-10(8-18-13)11-3-2-6-17-11/h2-8H,1H3,(H,14,15,16)
- Stored Murcko scaffold
- n1ccccc1Nc2nc(cs2)-c3sccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.379 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.834
- 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 · 24794420