Molecule card · MolClass #47377

17515396

17515396: 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: 17515396Mitochondrial Fusion · compound_name
MolClass ID: 47377
InChIKey: LRLBEYQRFVERTQ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)Oc2cc(C)nc(O)c2[N+](=O)[O-]
Standard InChI: InChI=1S/C14H12N2O6/c1-8-7-11(12(16(19)20)13(17)15-8)22-14(18)9-3-5-10(21-2)6-4-9/h3-7H,1-2H3,(H,15,17)
Stored Murcko scaffold: n1ccc(O[CH]c2ccccc2)cc1

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.

17406812#42291
17515386#43697
24782233#44721
24790890#47330

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.255 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.574; 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 · 17515396