Molecule card · MolClass #50871

17415488

17415488: 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: 17415488Mitochondrial Fusion · compound_name
MolClass ID: 50871
InChIKey: DXWAHLXNODMICP-WOJGMQOQSA-N
Canonical SMILES: c1ccc2nc(ccc2(c1))NN=Cc3ccc(cc3)Br
Standard InChI: InChI=1S/C16H12BrN3/c17-14-8-5-12(6-9-14)11-18-20-16-10-7-13-3-1-2-4-15(13)19-16/h1-11H,(H,19,20)/b18-11+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2nc3ccccc3cc2

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.

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.191 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.97; 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 · 17415488