Molecule card · MolClass #37872

14722212

14722212: 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: 14722212Mitochondrial Fusion · compound_name
MolClass ID: 37872
InChIKey: CMTMLASFEYSHCG-UHFFFAOYSA-N
Canonical SMILES: C=CCOc1c(cccc1(OC))CNn2nnnc2(N)
Standard InChI: InChI=1S/C12H16N6O2/c1-3-7-20-11-9(5-4-6-10(11)19-2)8-14-18-12(13)15-16-17-18/h3-6,14H,1,7-8H2,2H3,(H2,13,15,17)
Stored Murcko scaffold: n1ncn(n1)NCc2ccccc2

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.

4262324#28730
14728333#37971
14726750#38845
24805576#38904
851535#45514
4257263#45627

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.295 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.096; 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 · 14722212