Molecule card · MolClass #46799
4247663
4247663: 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
- 4247663Mitochondrial Fusion · compound_name
- MolClass ID
- 46799
- InChIKey
- WANMUFBJQLJHJL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(c1)OC)N2CC(=O)C(=C2(N))c4nc3ccccc3s4
- Standard InChI
- InChI=1S/C19H17N3O3S/c1-24-11-7-8-13(15(9-11)25-2)22-10-14(23)17(18(22)20)19-21-12-5-3-4-6-16(12)26-19/h3-9H,10,20H2,1-2H3
- Stored Murcko scaffold
- n1c(sc2ccccc12)C3=CN(c4ccccc4)C[CH]3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.805
- 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 · 4247663