Molecule card · MolClass #47480

22413464

22413464: 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: 22413464Mitochondrial Fusion · compound_name
MolClass ID: 47480
InChIKey: COZWCSIKXOWTOD-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c(c(C)nn2(c1nc(cc(n1)OC)OC))Cl
Standard InChI: InChI=1S/C13H15ClN4O4/c1-5-22-12(19)11-10(14)7(2)17-18(11)13-15-8(20-3)6-9(16-13)21-4/h6H,5H2,1-4H3
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
22413891#39252
24819751#44191

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.736 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.014; 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 · 22413464