Molecule card · MolClass #52537
842476
842476: 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
- 842476Mitochondrial Fusion · compound_name
- MolClass ID
- 52537
- InChIKey
- IFAWIELOCTZGNZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccnc(c1)Nc2nc(cs2)c4c(C)nc3n4(ccs3)
- Standard InChI
- InChI=1S/C15H13N5S2/c1-9-3-4-16-12(7-9)19-14-18-11(8-22-14)13-10(2)17-15-20(13)5-6-21-15/h3-8H,1-2H3,(H,16,18,19)
- Stored Murcko scaffold
- n1ccccc1Nc2nc(cs2)-c3cnc4sccn43
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
- 4
- 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
- 111.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.513
- 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 · 842476