Molecule card · MolClass #38726
22414558
22414558: 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
- 22414558Mitochondrial Fusion · compound_name
- MolClass ID
- 38726
- InChIKey
- GEDMFGNDCUYCGJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c4c(C(C)=O)c(C)nc3c4(c2nnnc(O)c2s3)
- Standard InChI
- InChI=1S/C18H14N4O3S/c1-8-12(9(2)23)13(10-4-6-11(25-3)7-5-10)14-15-16(26-18(14)19-8)17(24)21-22-20-15/h4-7H,1-3H3,(H,20,21,24)
- Stored Murcko scaffold
- n1ncc2sc3nccc(-c4ccccc4)c3c2n1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.518
- 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 · 22414558