Molecule card · MolClass #43357

22413149

22413149: 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: 22413149Mitochondrial Fusion · compound_name
MolClass ID: 43357
InChIKey: AUNICRJIKGUMOG-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3NN=C(C(=O)c1ccc(C)cc1)C3(c2ccc(C)cc2)
Standard InChI: InChI=1S/C21H22N2O3/c1-4-26-21(25)19-17(15-9-5-13(2)6-10-15)18(22-23-19)20(24)16-11-7-14(3)8-12-16/h5-12,17,19,23H,4H2,1-3H3
Stored Murcko scaffold: N=1NCC(C1[CH]c2ccccc2)c3ccccc3

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.

24782586#34722
22416764#41493
24790342#42964
22413519#45260
22400757#46759

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.412 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.041; 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 · 22413149