Molecule card · MolClass #39072

4256757

4256757: 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: 4256757Mitochondrial Fusion · compound_name
MolClass ID: 39072
InChIKey: SSIKEWYCCRNSDY-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)n1nc(nc1(N))c2ccco2
Standard InChI: InChI=1S/C9H10N4O2/c1-2-7(14)13-9(10)11-8(12-13)6-4-3-5-15-6/h3-5H,2H2,1H3,(H2,10,11,12)
Stored Murcko scaffold: [N]1N=C(N=C1)c2occc2

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.

757187#10713
14726022#37198

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 206.202 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.823; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 4256757