Molecule card · MolClass #36823
3711344
3711344: 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
- 3711344Mitochondrial Fusion · compound_name
- MolClass ID
- 36823
- InChIKey
- WBBATMQYXAEXOZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(C)cc1n2nnnc2SCC3=CC(=O)N4C=C(C)C=CC4(=N3)
- Standard InChI
- InChI=1S/C19H18N6O2S/c1-12-4-6-16(27-3)15(8-12)25-19(21-22-23-25)28-11-14-9-18(26)24-10-13(2)5-7-17(24)20-14/h4-10H,11H2,1-3H3
- Stored Murcko scaffold
- n1nc(SCC=2N=C3C=CC=CN3[CH]C2)n(n1)-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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.393
- 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 · 3711344