Molecule card · MolClass #36876

17386407

17386407: 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: 17386407Mitochondrial Fusion · compound_name
MolClass ID: 36876
InChIKey: GJHBUXJQLPSYEO-UHFFFAOYSA-N
Canonical SMILES: Cn1cc(c(n1)C(=O)Nc3ccn(Cc2c(F)c(F)cc(F)c2(F))n3)[N+](=O)[O-]
Standard InChI: InChI=1S/C15H10F4N6O3/c1-23-6-10(25(27)28)14(22-23)15(26)20-11-2-3-24(21-11)5-7-12(18)8(16)4-9(17)13(7)19/h2-4,6H,5H2,1H3,(H,20,21,26)
Stored Murcko scaffold: n1[nH]ccc1[CH]Nc2nn(cc2)Cc3ccccc3

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.

22412268#32695
22412268#36916
22412621#38091

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 107.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.272 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.957; 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 · 17386407