Molecule card · MolClass #42770
22410206
22410206: 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
- 22410206Mitochondrial Fusion · compound_name
- MolClass ID
- 42770
- InChIKey
- RXUKEQRGGLBCHX-GIJQJNRQSA-N
- Canonical SMILES
- Oc3ccccc3(C=NN2C=NN(Cc1ccccc1Cl)C2=S)
- Standard InChI
- InChI=1S/C16H13ClN4OS/c17-14-7-3-1-6-13(14)10-20-16(23)21(11-19-20)18-9-12-5-2-4-8-15(12)22/h1-9,11,22H,10H2/b18-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2C=NN([CH]2)Cc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.82 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.581
- 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 · 22410206