Molecule card · MolClass #40005
844499
844499: 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
- 844499Mitochondrial Fusion · compound_name
- MolClass ID
- 40005
- InChIKey
- SMTJESATASERRK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2cnn(Cc1ccc(c(c1)Cl)Cl)c2)c3nc4ncccn4(n3)
- Standard InChI
- InChI=1S/C16H11Cl2N7O/c17-12-3-2-10(6-13(12)18)8-24-9-11(7-20-24)21-15(26)14-22-16-19-4-1-5-25(16)23-14/h1-7,9H,8H2,(H,21,26)
- Stored Murcko scaffold
- n1cccn2nc(nc12)[CH]Nc3cnn(c3)Cc4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.831
- 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 · 844499