Molecule card · MolClass #42938
859260
859260: 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
- 859260Mitochondrial Fusion · compound_name
- MolClass ID
- 42938
- InChIKey
- QDIPGMQFFOKSDB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C3C(C(C)=O)=C(O)C(=O)N3(c2nccs2)
- Standard InChI
- InChI=1S/C17H16N2O5S/c1-9(20)13-14(10-4-5-11(23-2)12(8-10)24-3)19(16(22)15(13)21)17-18-6-7-25-17/h4-8,14,21H,1-3H3
- Stored Murcko scaffold
- n1ccsc1N2[CH]C=CC2c3ccccc3
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.
- 14740066#40420
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.473
- 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 · 859260