Molecule card · MolClass #47893

24789534

24789534: 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: 24789534Mitochondrial Fusion · compound_name
MolClass ID: 47893
InChIKey: CEZRSDPJNYMTPA-UHFFFAOYSA-N
Canonical SMILES: Oc2ncc(NC(=O)c1ccc(cc1)[N+](=O)[O-])c(O)n2
Standard InChI: InChI=1S/C11H8N4O5/c16-9(6-1-3-7(4-2-6)15(19)20)13-8-5-12-11(18)14-10(8)17/h1-5H,(H,13,16)(H2,12,14,17,18)
Stored Murcko scaffold: n1cncc(c1)N[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.

24779504#43295
24779671#44627
24779669#44921

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.205 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.665; 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 · 24789534