Molecule card · MolClass #49614
24791076
24791076: 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
- 24791076Mitochondrial Fusion · compound_name
- MolClass ID
- 49614
- InChIKey
- DFBXAKHLLSUYNY-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC(CC1)n3c(CSCc2ccccc2Cl)nnc3S
- Standard InChI
- InChI=1S/C16H20ClN3S2/c17-14-9-5-4-6-12(14)10-22-11-15-18-19-16(21)20(15)13-7-2-1-3-8-13/h4-6,9,13H,1-3,7-8,10-11H2,(H,19,21)
- Stored Murcko scaffold
- n1nc(n(c1)C2CCCCC2)CSCc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 94.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.936 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.38
- 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 · 24791076