Molecule card · MolClass #47015
861900
861900: 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
- 861900Mitochondrial Fusion · compound_name
- MolClass ID
- 47015
- InChIKey
- LWKKAKWVCNQIPT-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC(CC1)c4nnc3n4(nc(COc2ccc(cc2Cl)Cl)s3)
- Standard InChI
- InChI=1S/C16H16Cl2N4OS/c17-11-6-7-13(12(18)8-11)23-9-14-21-22-15(19-20-16(22)24-14)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2
- 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.
- 864456#45506
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
- 383.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.193
- 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 · 861900