Molecule card · MolClass #38952

26719706

26719706: 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: 26719706Mitochondrial Fusion · compound_name
MolClass ID: 38952
InChIKey: HUNXMJYCHXQEGX-UHFFFAOYSA-N
Canonical SMILES: CCN(C(C)=O)c1cccc(c1)c2ccnc3c(C#N)cnn23
Standard InChI: InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3
Stored Murcko scaffold: n1ccc(-c2ccccc2)n3nccc13

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.

1911248#15252
24821727#26762
49666389#27933
24819446#28429
24809874#29386
14723758#30045
26726547#33167
7964951#38918
14722203#40251
7968866#40418
24821759#42235
24809885#42338
24821460#43767

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 74.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.335 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.028; 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 · 26719706