Molecule card · MolClass #52039
4263674
4263674: 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
- 4263674Mitochondrial Fusion · compound_name
- MolClass ID
- 52039
- InChIKey
- VWQXRTXWFPMFHU-UHFFFAOYSA-N
- Canonical SMILES
- Cc4onc(c1ccccc1)c4(C(=O)Nc3nnc(COc2ccc(cc2)Cl)s3)
- Standard InChI
- InChI=1S/C20H15ClN4O3S/c1-12-17(18(25-28-12)13-5-3-2-4-6-13)19(26)22-20-24-23-16(29-20)11-27-15-9-7-14(21)8-10-15/h2-10H,11H2,1H3,(H,22,24,26)
- Stored Murcko scaffold
- n1nc(sc1N[CH]c2conc2-c3ccccc3)COc4ccccc4
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
- 4
- 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
- 118.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.878 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.258
- 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 · 4263674