Molecule card · MolClass #45506
864456
864456: 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
- 864456Mitochondrial Fusion · compound_name
- MolClass ID
- 45506
- InChIKey
- KEXCHHRAUMHICJ-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC(CC1)c4nnc3n4(nc(COc2ccc(cc2)Cl)s3)
- Standard InChI
- InChI=1S/C16H17ClN4OS/c17-12-6-8-13(9-7-12)22-10-14-20-21-15(18-19-16(21)23-14)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2
- Stored Murcko scaffold
- n1nc(n2nc(sc12)COc3ccccc3)C4CCCCC4
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.
- 861900#47015
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.852 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.571
- 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 · 864456