Molecule card · MolClass #46513
17514260
17514260: 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
- 17514260Mitochondrial Fusion · compound_name
- MolClass ID
- 46513
- InChIKey
- LYTCAPKEYMWZCZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)SCC2=CC(=O)C(=CO2)OC(=O)c3ccc(c(c3)[N+](=O)[O-])Cl
- Standard InChI
- InChI=1S/C19H14ClN3O6S/c1-10-5-11(2)22-19(21-10)30-9-13-7-16(24)17(8-28-13)29-18(25)12-3-4-14(20)15(6-12)23(26)27/h3-8H,9H2,1-2H3
- Stored Murcko scaffold
- n1cccnc1SCC=2OC=C(O[CH]c3ccccc3)[CH]C2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 146.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.851 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.287
- 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 · 17514260