Molecule card · MolClass #49980
22409646
22409646: 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
- 22409646Mitochondrial Fusion · compound_name
- MolClass ID
- 49980
- InChIKey
- MWXYMRFSDRIXRJ-SUAYMTCYSA-N
- Canonical SMILES
- CC(C)N=C2N(N=Cc1ccc(O)c(O)c1(O))C(=CS2)c3cccs3
- Standard InChI
- InChI=1S/C17H17N3O3S2/c1-10(2)19-17-20(12(9-25-17)14-4-3-7-24-14)18-8-11-5-6-13(21)16(23)15(11)22/h3-10,21-23H,1-2H3/b18-8+,19-17-
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2[CH]SC=C2c3sccc3
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
- 6
- 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
- 142.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.468 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.31
- 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 · 22409646