Molecule card · MolClass #52147

4249514

4249514: 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: 4249514Mitochondrial Fusion · compound_name
MolClass ID: 52147
InChIKey: WJKKGANSDWUKQR-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C2=C(C)N=C(NC2(c1ccc(OC(C)=O)c(c1)OC))SC(C)=O
Standard InChI: InChI=1S/C19H22N2O6S/c1-6-26-18(24)16-10(2)20-19(28-12(4)23)21-17(16)13-7-8-14(27-11(3)22)15(9-13)25-5/h7-9,17H,6H2,1-5H3,(H,20,21)
Stored Murcko scaffold: N=1C=CC(NC1)c2ccccc2

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.

1951421#18420
17507357#35044

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.286; 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 · 4249514