Molecule card · MolClass #41727
22405237
22405237: 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
- 22405237Mitochondrial Fusion · compound_name
- MolClass ID
- 41727
- InChIKey
- LBLOJANXTVKNIY-UHFFFAOYSA-N
- Canonical SMILES
- N=C2N(C(=O)C(c1ccccc1)S2)c4ncc(Cc3ccccc3Cl)s4
- Standard InChI
- InChI=1S/C19H14ClN3OS2/c20-15-9-5-4-8-13(15)10-14-11-22-19(25-14)23-17(24)16(26-18(23)21)12-6-2-1-3-7-12/h1-9,11,16,21H,10H2
- Stored Murcko scaffold
- n1cc(sc1N2[CH]SC([CH]2)c3ccccc3)Cc4ccccc4
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.
- 22401441#30262
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.92 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.471
- 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 · 22405237