Molecule card · MolClass #40487

4256772

4256772: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 4256772Mitochondrial Fusion · compound_name
MolClass ID: 40487
InChIKey: OYAORDJKGQUPNL-UHFFFAOYSA-N
Canonical SMILES: COc1cc(c(cc1Cl)OC)S(=O)(=O)n3nnc2ccccc23
Standard InChI: InChI=1S/C14H12ClN3O4S/c1-21-12-8-14(13(22-2)7-9(12)15)23(19,20)18-11-6-4-3-5-10(11)16-17-18/h3-8H,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
14730963#44340
17432629#45772
24784250#45808
14734918#47259
7974314#47355
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: 353.782 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.503; 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 · 4256772