Molecule card · MolClass #49643
24811584
24811584: 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
- 24811584Mitochondrial Fusion · compound_name
- MolClass ID
- 49643
- InChIKey
- MLNGECYUAVZHCM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CNC(N(Cc1ccccc1)Cc2ccccc2(F))=S)NCc3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C24H23ClFN3OS/c25-21-12-10-18(11-13-21)14-27-23(30)15-28-24(31)29(16-19-6-2-1-3-7-19)17-20-8-4-5-9-22(20)26/h1-13H,14-17H2,(H,27,30)(H,28,31)
- Stored Murcko scaffold
- c1ccc(cc1)CN[CH]CN[CH]N(Cc2ccccc2)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.
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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.977 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.773
- 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 · 24811584