Molecule card · MolClass #47355

7974314

7974314: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 7974314Mitochondrial Fusion · compound_name
MolClass ID: 47355
InChIKey: ZXYOUZPIGYDZLK-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)S(=O)(=O)n3nnc2ccccc23
Standard InChI: InChI=1S/C14H13N3O4S/c1-20-10-7-8-13(21-2)14(9-10)22(18,19)17-12-6-4-3-5-11(12)15-16-17/h3-9H,1-2H3
Stored Murcko scaffold: n1nn(Sc2ccccc2)c3ccccc13

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.

1918577#13195
4246457#40474
4256772#40487
14730963#44340
17432629#45772
24784250#45808
14734918#47259
4265597#47543

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 91.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.881; 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 · 7974314