Molecule card · MolClass #47014
17402859
17402859: 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
- 17402859Mitochondrial Fusion · compound_name
- MolClass ID
- 47014
- InChIKey
- XIWFDQQXVIIRNY-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn1c(nnc1S)C3=CC=CN(Cc2ccc(cc2)Cl)C3(=O)
- Standard InChI
- InChI=1S/C17H15ClN4OS/c1-2-9-22-15(19-20-17(22)24)14-4-3-10-21(16(14)23)11-12-5-7-13(18)8-6-12/h2-8,10H,1,9,11H2,(H,20,24)
- Stored Murcko scaffold
- n1nc([nH]c1)C2=CC=CN([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.
- 17402896#47010
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.847 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.566
- 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 · 17402859