Molecule card · MolClass #38512
17517048
17517048: 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
- 17517048Mitochondrial Fusion · compound_name
- MolClass ID
- 38512
- InChIKey
- PHKYQGWJEVISOH-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)Cc2nc1ncccn1c2Br
- Standard InChI
- InChI=1S/C11H15BrN4/c1-3-15(4-2)8-9-10(12)16-7-5-6-13-11(16)14-9/h5-7H,3-4,8H2,1-2H3
- Stored Murcko scaffold
- n1cccn2ccnc12
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.168 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.376
- 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 · 17517048