Molecule card · MolClass #42080

24807594

24807594: 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: 24807594Mitochondrial Fusion · compound_name
MolClass ID: 42080
InChIKey: QWERJBJISYXSIZ-UHFFFAOYSA-N
Canonical SMILES: NCCNc1ccc(c2cccnc12)[N+](=O)[O-]
Standard InChI: InChI=1S/C11H12N4O2/c12-5-7-13-9-3-4-10(15(16)17)8-2-1-6-14-11(8)9/h1-4,6,13H,5,7,12H2
Stored Murcko scaffold: n1cccc2ccccc12

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 232.239 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.887; 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 · 24807594