Molecule card · MolClass #37337

24820280

24820280: 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: 24820280Mitochondrial Fusion · compound_name
MolClass ID: 37337
InChIKey: BYUQWGMUTWEUBP-UHFFFAOYSA-N
Canonical SMILES: O=C1N(C=NN1c2ncccc2[N+](=O)[O-])c3ccc(cc3)Br
Standard InChI: InChI=1S/C13H8BrN5O3/c14-9-3-5-10(6-4-9)17-8-16-18(13(17)20)12-11(19(21)22)2-1-7-15-12/h1-8H
Stored Murcko scaffold: n1ccccc1N2N=CN([CH]2)c3ccccc3

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.

24819579#38511
24821746#46857

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.138 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.167; 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 · 24820280