Molecule card · MolClass #46704
847877
847877: 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
- 847877Mitochondrial Fusion · compound_name
- MolClass ID
- 46704
- InChIKey
- WQAIUBFVLFEGEX-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)N3c1ccccc1Sc2ccccc23)n4nnc(n4)c5cccs5
- Standard InChI
- InChI=1S/C20H15N5OS2/c1-13(25-22-19(21-23-25)18-11-6-12-27-18)20(26)24-14-7-2-4-9-16(14)28-17-10-5-3-8-15(17)24/h2-13H,1H3
- Stored Murcko scaffold
- n1nn(nc1-c2sccc2)C[CH]N3c4ccccc4Sc5ccccc53
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.499 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.485
- 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 · 847877