Molecule card · MolClass #40418

7968866

7968866: 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: 7968866Mitochondrial Fusion · compound_name
MolClass ID: 40418
InChIKey: QBDHIVUMTDZBFJ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3cnc1c(C#N)c(C)nn1c3(c2ccccc2)
Standard InChI: InChI=1S/C17H14N4O2/c1-3-23-17(22)14-10-19-16-13(9-18)11(2)20-21(16)15(14)12-7-5-4-6-8-12/h4-8,10H,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
26719706#38952
14722203#40251
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: 80.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.319 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.749; 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 · 7968866