Molecule card · MolClass #43109
22413947
22413947: 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
- 22413947Mitochondrial Fusion · compound_name
- MolClass ID
- 43109
- InChIKey
- CPGNXFCTVHUOSI-KJPDKSBHSA-N
- Canonical SMILES
- COc3ccc(C=NN=C2N(c1ccccc1)C(=O)C(CC(=O)O)S2)c(c3)OC
- Standard InChI
- InChI=1S/C20H19N3O5S/c1-27-15-9-8-13(16(10-15)28-2)12-21-22-20-23(14-6-4-3-5-7-14)19(26)17(29-20)11-18(24)25/h3-10,12,17H,11H2,1-2H3,(H,24,25)/b21-12+,22-20-
- Stored Murcko scaffold
- N(N=C1SC[CH]N1c2ccccc2)=Cc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.259
- 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 · 22413947