Molecule card · MolClass #45627

4257263

4257263: 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: 4257263Mitochondrial Fusion · compound_name
MolClass ID: 45627
InChIKey: LTXYCRANLPYGGQ-UHFFFAOYSA-N
Canonical SMILES: C=CCOc2c(cc(CNn1nnnc1(N))cc2Br)OC
Standard InChI: InChI=1S/C12H15BrN6O2/c1-3-4-21-11-9(13)5-8(6-10(11)20-2)7-15-19-12(14)16-17-18-19/h3,5-6,15H,1,4,7H2,2H3,(H2,14,16,18)
Stored Murcko scaffold: n1ncn(n1)NCc2ccccc2

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.

4262324#28730
14722212#37872
14728333#37971
14726750#38845
24805576#38904
851535#45514

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.19 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.894; 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 · 4257263