Molecule card · MolClass #44847
849658
849658: 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
- 849658Mitochondrial Fusion · compound_name
- MolClass ID
- 44847
- InChIKey
- WATFBQSYVIEBNL-JLHYYAGUSA-N
- Canonical SMILES
- CCOC(=O)C3=C(N)N4C(=O)C(=Cc1ccco1)SC4(=C(C(=O)OC)C3(c2ccco2))
- Standard InChI
- InChI=1S/C21H18N2O7S/c1-3-28-21(26)15-14(12-7-5-9-30-12)16(20(25)27-2)19-23(17(15)22)18(24)13(31-19)10-11-6-4-8-29-11/h4-10,14H,3,22H2,1-2H3/b13-10+
- Stored Murcko scaffold
- o1cccc1C=C2SC3=CC(C=CN3[CH]2)c4occc4
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
- 7
- 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
- 150.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.505
- 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 · 849658