Molecule card · MolClass #39378

4251732

4251732: 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: 4251732Mitochondrial Fusion · compound_name
MolClass ID: 39378
InChIKey: ILNQKEXJJYZMNG-UHFFFAOYSA-N
Canonical SMILES: CCOC3(N=C(N)C2(C#N)(C(c1cccc(OC)c1(OC))C23(C#N)))(OCC)
Standard InChI: InChI=1S/C19H22N4O4/c1-5-26-19(27-6-2)18(11-21)15(17(18,10-20)16(22)23-19)12-8-7-9-13(24-3)14(12)25-4/h7-9,15H,5-6H2,1-4H3,(H2,22,23)
Stored Murcko scaffold: N1=CC2C(c3ccccc3)C2C1

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.

3244756#9984
3239989#10043
14737692#30378
4240645#38568
14737691#38929

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.184; 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 · 4251732