Molecule card · MolClass #42475
847675
847675: 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
- 847675Mitochondrial Fusion · compound_name
- MolClass ID
- 42475
- InChIKey
- USGAKCDXBMYSOT-UHFFFAOYSA-N
- Canonical SMILES
- CC=3Nc1ncnn1C(c2ccc(cc2Cl)Cl)C=3(C(N)=O)
- Standard InChI
- InChI=1S/C13H11Cl2N5O/c1-6-10(12(16)21)11(20-13(19-6)17-5-18-20)8-3-2-7(14)4-9(8)15/h2-5,11H,1H3,(H2,16,21)(H,17,18,19)
- Stored Murcko scaffold
- n1cnn2c1NC=CC2c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.166 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.693
- 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 · 847675