Molecule card · MolClass #43379
22410159
22410159: 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
- 22410159Mitochondrial Fusion · compound_name
- MolClass ID
- 43379
- InChIKey
- KRVYCPBUBLKFCU-QGMBQPNBSA-N
- Canonical SMILES
- Oc3ccc(C=NN2C=NN(Cc1ccccc1Cl)C2=S)c(O)c3
- Standard InChI
- InChI=1S/C16H13ClN4O2S/c17-14-4-2-1-3-12(14)9-20-16(24)21(10-19-20)18-8-11-5-6-13(22)7-15(11)23/h1-8,10,22-23H,9H2/b18-8+
- 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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.82 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.175
- 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 · 22410159