Molecule card · MolClass #43416
24825773
24825773: 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
- 24825773Mitochondrial Fusion · compound_name
- MolClass ID
- 43416
- InChIKey
- NLKBMPCLHRUFGE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1cc(ccc1Cl)Cl)C(=C(Nc2ccc(cc2)SC(F)F)[S-])[n+]3ccccc3
- Standard InChI
- InChI=1S/C21H14Cl2F2N2OS2/c22-13-4-9-17(23)16(12-13)19(28)18(27-10-2-1-3-11-27)20(29)26-14-5-7-15(8-6-14)30-21(24)25/h1-12,21H,(H-,26,28,29)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C(=CNc2ccccc2)[n+]3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 483.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 8.175
- 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 · 24825773