Molecule card · MolClass #46334
849209
849209: 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
- 849209Mitochondrial Fusion · compound_name
- MolClass ID
- 46334
- InChIKey
- BMBQXCMFLGSXOJ-KAMYIIQDSA-N
- Canonical SMILES
- CCOC(=O)C3=C(N)N4C(=O)C(=Cc1cccs1)SC4(=C(C(=O)OCC)C3(c2cccs2))
- Standard InChI
- InChI=1S/C22H20N2O5S3/c1-3-28-21(26)16-15(13-8-6-10-31-13)17(22(27)29-4-2)20-24(18(16)23)19(25)14(32-20)11-12-7-5-9-30-12/h5-11,15H,3-4,23H2,1-2H3/b14-11-
- Stored Murcko scaffold
- s1cccc1C=C2SC3=CC(C=CN3[CH]2)c4sccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 180.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 488.604 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.655
- 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 · 849209