Molecule card · MolClass #51108
17408026
17408026: 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
- 17408026Mitochondrial Fusion · compound_name
- MolClass ID
- 51108
- InChIKey
- USTWITPKMQGLGY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n2nnnc2C(c4nnnn4(c3ccc(C)cc3))(Cl)Cl
- Standard InChI
- InChI=1S/C17H14Cl2N8/c1-11-3-7-13(8-4-11)26-15(20-22-24-26)17(18,19)16-21-23-25-27(16)14-9-5-12(2)6-10-14/h3-10H,1-2H3
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)Cc3nnnn3-c4ccccc4
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
- 6
- 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
- 87.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.208
- 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 · 17408026