Molecule card · MolClass #50248
22401619
22401619: 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
- 22401619Mitochondrial Fusion · compound_name
- MolClass ID
- 50248
- InChIKey
- IBLVRWXMJGVKAV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Nc2ncnc3c2c(cs3)c4ccc(cc4)OC
- Standard InChI
- InChI=1S/C20H17N3O2S/c1-24-15-7-3-13(4-8-15)17-11-26-20-18(17)19(21-12-22-20)23-14-5-9-16(25-2)10-6-14/h3-12H,1-2H3,(H,21,22,23)
- Stored Murcko scaffold
- n1cnc(Nc2ccccc2)c3c1scc3-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.221
- 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 · 22401619