Molecule card · MolClass #37817

22413575

22413575: 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: 22413575Mitochondrial Fusion · compound_name
MolClass ID: 37817
InChIKey: BFJYBUFIKPFBSQ-OQLLNIDSSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)NN=C(C)Cn2cnc(n2)[N+](=O)[O-]
Standard InChI: InChI=1S/C13H14N6O4/c1-9(7-18-8-14-13(17-18)19(21)22)15-16-12(20)10-3-5-11(23-2)6-4-10/h3-6,8H,7H2,1-2H3,(H,16,20)/b15-9+
Stored Murcko scaffold: n1cnn(c1)CC=NN[CH]c2ccccc2

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.

24784450#33893
14719234#36711
14728416#36734
14728382#36821
14718900#37313
24781351#37357
22413820#37362

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.289 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.953; 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 · 22413575