Molecule card · MolClass #51864
14724794
14724794: 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
- 14724794Mitochondrial Fusion · compound_name
- MolClass ID
- 51864
- InChIKey
- AWUBMIIAJHGFQS-CIAFOILYSA-N
- Canonical SMILES
- CCCc2c(nc(NN=Cc1ccccn1)s2)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C18H17BrN4S/c1-2-5-16-17(13-7-9-14(19)10-8-13)22-18(24-16)23-21-12-15-6-3-4-11-20-15/h3-4,6-12H,2,5H2,1H3,(H,22,23)/b21-12+
- Stored Murcko scaffold
- N(=Cc1ncccc1)Nc2nc(cs2)-c3ccccc3
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.
- 14724784#51865
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
- 78.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.485
- 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 · 14724794