Molecule card · MolClass #45432
861279
861279: 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
- 861279Mitochondrial Fusion · compound_name
- MolClass ID
- 45432
- InChIKey
- PAIVVHXBTVZLGE-LCYFTJDESA-N
- Canonical SMILES
- COc4ccccc4(c1nc3n(n1)C(=O)C(=Cc2cccs2)S3)
- Standard InChI
- InChI=1S/C16H11N3O2S2/c1-21-12-7-3-2-6-11(12)14-17-16-19(18-14)15(20)13(23-16)9-10-5-4-8-22-10/h2-9H,1H3/b13-9-
- Stored Murcko scaffold
- n1c(nn2[CH]C(Sc12)=Cc3sccc3)-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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.41 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.87
- 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 · 861279