Molecule card · MolClass #42763
17385652
17385652: 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
- 17385652Mitochondrial Fusion · compound_name
- MolClass ID
- 42763
- InChIKey
- BWBZQDPKZHXVBP-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(N)=C(C(=O)CSc1nc(N)cc(O)n1)C(=O)N(C)C2(=O)
- Standard InChI
- InChI=1S/C12H14N6O4S/c1-17-9(14)8(10(21)18(2)12(17)22)5(19)4-23-11-15-6(13)3-7(20)16-11/h3H,4,14H2,1-2H3,(H3,13,15,16,20)
- Stored Murcko scaffold
- n1cncc(c1)[CH]CSc2ncccn2
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.
- 17388407#42650
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 181.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.344 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.702
- 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 · 17385652