Structure of molecule 49032

Molecule card · MolClass #49032

24830864

24830864: 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
24830864Mitochondrial Fusion · compound_name
MolClass ID
49032
InChIKey
URFUQJAEOWIRHF-YBFXNURJSA-N
Canonical SMILES
CSc1ccc(cc1)C=Nn3c(Cc2ccc(cc2)Br)nnc3S
Standard InChI
InChI=1S/C17H15BrN4S2/c1-24-15-8-4-13(5-9-15)11-19-22-16(20-21-17(22)23)10-12-2-6-14(18)7-3-12/h2-9,11H,10H2,1H3,(H,21,23)/b19-11+
Stored Murcko scaffold
n1nc(n(N=Cc2ccccc2)c1)Cc3ccccc3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
107.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
419.364 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.67
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 · 24830864