Structure of molecule 26255

Molecule card · MolClass #26255

859473

859473: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
859473Antifungal Pump Inhibitors · compound_name
859473Mitochondrial Fusion · compound_name
MolClass ID
26255
InChIKey
YZRKYAXLQQWEQY-UHFFFAOYSA-N
Canonical SMILES
Cc2nc1cncc(c1n2(C))Br
Standard InChI
InChI=1S/C8H8BrN3/c1-5-11-7-4-10-3-6(9)8(7)12(5)2/h3-4H,1-2H3
Stored Murcko scaffold
n1ccc2[nH]cnc2c1

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
30.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
226.073 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.403
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 859473

  • Mitochondrial Fusion

    Dataset #19 · 859473