Structure of molecule 25594

Molecule card · MolClass #25594

24836909

24836909: 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
24836909Antifungal Pump Inhibitors · compound_name
24836909Mitochondrial Fusion · compound_name
MolClass ID
25594
InChIKey
XKFOPLHHNGYKIJ-UHFFFAOYSA-N
Canonical SMILES
C=CCSC2=NN1CCS(=O)(=O)N=C1S2
Standard InChI
InChI=1S/C7H9N3O2S3/c1-2-4-13-7-8-10-3-5-15(11,12)9-6(10)14-7/h2H,1,3-5H2
Stored Murcko scaffold
N=1SCCN2N=CSC12

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
121.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
263.364 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.026
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 · 24836909

  • Mitochondrial Fusion

    Dataset #19 · 24836909