Molecule card · MolClass #39252

22413891

22413891: 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: 22413891Mitochondrial Fusion · compound_name
MolClass ID: 39252
InChIKey: HAHXARPXAYPVGA-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2cc(C)nn2(c1nc(cc(n1)Cl)OC)
Standard InChI: InChI=1S/C12H13ClN4O3/c1-4-20-11(18)8-5-7(2)16-17(8)12-14-9(13)6-10(15-12)19-3/h5-6H,4H2,1-3H3
Stored Murcko scaffold: n1cccnc1-n2nccc2

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.

Epirizole#1405
663249#10887
663107#10894
662721#10901
1911224#15466
24836119#29850
24824500#30029
24820247#33359
22412081#33711
14733105#39071
24819751#44191
22413464#47480

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.71 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.505; 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 · 22413891