Structure of molecule 26291

Molecule card · MolClass #26291

24841155

24841155: 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
24841155Antifungal Pump Inhibitors · compound_name
24841155Mitochondrial Fusion · compound_name
MolClass ID
26291
InChIKey
FKSWVDXEZMJGAD-LGMDPLHJSA-N
Canonical SMILES
Cc2cc3OC=C(c1csc(C)n1)C(=NN)c3(c(O)c2(N=O))
Standard InChI
InChI=1S/C14H12N4O3S/c1-6-3-10-11(14(19)12(6)18-20)13(17-15)8(4-21-10)9-5-22-7(2)16-9/h3-5,19H,15H2,1-2H3/b17-13-
Stored Murcko scaffold
n1cscc1C2=COc3ccccc3[CH]2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
138.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
316.337 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.764
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 · 24841155

  • Mitochondrial Fusion

    Dataset #19 · 24841155