Molecule card · MolClass #38706
17517299
17517299: 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
- 17517299Mitochondrial Fusion · compound_name
- MolClass ID
- 38706
- InChIKey
- LFIUCBDDKZDSMD-UHFFFAOYSA-N
- Canonical SMILES
- Nc2ccnn2(Cc1ccc(Br)s1)
- Standard InChI
- InChI=1S/C8H8BrN3S/c9-7-2-1-6(13-7)5-12-8(10)3-4-11-12/h1-4H,5,10H2
- Stored Murcko scaffold
- n1cccn1Cc2sccc2
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.
- 24804210#41623
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.139 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.467
- 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 · 17517299