Molecule card · MolClass #50973

17411170

17411170: 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: 17411170Mitochondrial Fusion · compound_name
MolClass ID: 50973
InChIKey: MLHFMSYXQYSLDS-UHFFFAOYSA-N
Canonical SMILES: C=CCC(C(=O)OC)(C(=O)OC)c1ccc(cn1)[N+](=O)[O-]
Standard InChI: InChI=1S/C13H14N2O6/c1-4-7-13(11(16)20-2,12(17)21-3)10-6-5-9(8-14-10)15(18)19/h4-6,8H,1,7H2,2-3H3
Stored Murcko scaffold: n1ccccc1

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.

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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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 294.261 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.221; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17411170