Molecule card · MolClass #46890
14741539
14741539: 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
- 14741539Mitochondrial Fusion · compound_name
- MolClass ID
- 46890
- InChIKey
- VFOWTBWNNOVCPH-WJDWOHSUSA-N
- Canonical SMILES
- COc4ccccc4(C=C2C(=O)n1nc(nc1S2)c3ccccc3(OC))
- Standard InChI
- InChI=1S/C19H15N3O3S/c1-24-14-9-5-3-7-12(14)11-16-18(23)22-19(26-16)20-17(21-22)13-8-4-6-10-15(13)25-2/h3-11H,1-2H3/b16-11-
- Stored Murcko scaffold
- n1c(nn2[CH]C(Sc12)=Cc3ccccc3)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.723
- 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 · 14741539