Molecule card · MolClass #36734

14728416

14728416: 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: 14728416Mitochondrial Fusion · compound_name
MolClass ID: 36734
InChIKey: XUSHTQUNTRJONN-OVCLIPMQSA-N
Canonical SMILES: CC(Cn1cnc(n1)[N+](=O)[O-])=NNC(=O)c2ccccc2(F)
Standard InChI: InChI=1S/C12H11FN6O3/c1-8(6-18-7-14-12(17-18)19(21)22)15-16-11(20)9-4-2-3-5-10(9)13/h2-5,7H,6H2,1H3,(H,16,20)/b15-8+
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
14728382#36821
14718900#37313
24781351#37357
22413820#37362
22413575#37817

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: 115.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.253 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.199; 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 · 14728416