Molecule card · MolClass #39739
22413138
22413138: 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
- 22413138Mitochondrial Fusion · compound_name
- MolClass ID
- 39739
- InChIKey
- IUHKJGDHOYOXQM-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(c(c1)c2csnn2)Br
- Standard InChI
- InChI=1S/C8H5BrN2S/c9-7-4-2-1-3-6(7)8-5-12-11-10-8/h1-5H
- Stored Murcko scaffold
- n1nc(cs1)-c2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.109 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.473
- 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 · 22413138