Structure of molecule 26972

Molecule card · MolClass #26972

24819943

24819943: 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
24819943Antifungal Pump Inhibitors · compound_name
24819943Mitochondrial Fusion · compound_name
MolClass ID
26972
InChIKey
YBQBVMPIIUKUME-FMIVXFBMSA-N
Canonical SMILES
CC(C)C(=O)ON=C2CCS(=O)(=O)c1c2(ccs1)
Standard InChI
InChI=1S/C11H13NO4S2/c1-7(2)10(13)16-12-9-4-6-18(14,15)11-8(9)3-5-17-11/h3,5,7H,4,6H2,1-2H3/b12-9+
Stored Murcko scaffold
s1ccc2[CH]CCSc12

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
109.42 Ų
CDK 2.12 · 2026-08-19
Molecular weight
287.358 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.442
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 · 24819943

  • Mitochondrial Fusion

    Dataset #19 · 24819943