Structure of molecule 26338

Molecule card · MolClass #26338

24788336

24788336: 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
24788336Antifungal Pump Inhibitors · compound_name
24788336Mitochondrial Fusion · compound_name
MolClass ID
26338
InChIKey
HXOZNJRYIWLGPQ-UHFFFAOYSA-N
Canonical SMILES
CC3=NN=C2N(N=C(SCc1ccc(cc1)Br)S2)C3(=O)
Standard InChI
InChI=1S/C12H9BrN4OS2/c1-7-10(18)17-11(15-14-7)20-12(16-17)19-6-8-2-4-9(13)5-3-8/h2-5H,6H2,1H3
Stored Murcko scaffold
N=1N=C2SC(=NN2[CH]C1)SCc3ccccc3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
107.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
369.262 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.942
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 · 24788336

  • Mitochondrial Fusion

    Dataset #19 · 24788336