Structure of molecule 47412

Molecule card · MolClass #47412

24785409

24785409: 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
24785409Mitochondrial Fusion · compound_name
MolClass ID
47412
InChIKey
KXVDTHLSYOSGKN-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(no1)NC(=O)CCCn2nc(c(c2(C))Br)[N+](=O)[O-]
Standard InChI
InChI=1S/C12H14BrN5O4/c1-7-6-9(16-22-7)14-10(19)4-3-5-17-8(2)11(13)12(15-17)18(20)21/h6H,3-5H2,1-2H3,(H,14,16,19)
Stored Murcko scaffold
n1occc1N[CH]CCCn2nccc2

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
116.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
372.175 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.34
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 · 24785409