Molecule card · MolClass #49873
24811676
24811676: 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
- 24811676Mitochondrial Fusion · compound_name
- MolClass ID
- 49873
- InChIKey
- JQLQKFSSOLSGNM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CNC(N(Cc1ccccc1)Cc2ccccc2(F))=S)NCCc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C25H25ClFN3OS/c26-22-12-10-19(11-13-22)14-15-28-24(31)16-29-25(32)30(17-20-6-2-1-3-7-20)18-21-8-4-5-9-23(21)27/h1-13H,14-18H2,(H,28,31)(H,29,32)
- Stored Murcko scaffold
- c1ccc(cc1)CN([CH]NC[CH]NCCc2ccccc2)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.
- 24811677#49367
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 470.004 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.931
- 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 · 24811676