Molecule card · MolClass #43059
17504679
17504679: 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
- 17504679Mitochondrial Fusion · compound_name
- MolClass ID
- 43059
- InChIKey
- LJOHCHIDMKAQGY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2OC4(C)(NC(NC(c2(c1))C4(C(=O)Nc3ccc(cc3)Cl))=S)
- Standard InChI
- InChI=1S/C19H18ClN3O3S/c1-19-15(17(24)21-11-5-3-10(20)4-6-11)16(22-18(27)23-19)13-9-12(25-2)7-8-14(13)26-19/h3-9,15-16H,1-2H3,(H,21,24)(H2,22,23,27)
- Stored Murcko scaffold
- O1c2ccccc2C3N[CH]NC1C3[CH]Nc4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.884 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.185
- 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 · 17504679