Structure of molecule 31322

Molecule card · MolClass #31322

51085934

51085934: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
51085934Antifungal Pump Inhibitors · compound_name
MolClass ID
31322
InChIKey
RGOIAWGYDVBCNU-UHFFFAOYSA-N
Canonical SMILES
CNC(=O)c2c(C)c(C)sc2(NC(=O)C1=COCCO1)
Standard InChI
InChI=1S/C13H16N2O4S/c1-7-8(2)20-13(10(7)12(17)14-3)15-11(16)9-6-18-4-5-19-9/h6H,4-5H2,1-3H3,(H,14,17)(H,15,16)
Stored Murcko scaffold
O1C=C(OCC1)[CH]Nc2sccc2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
104.9 Ų
CDK 2.12 · 2026-08-19
Molecular weight
296.344 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.795
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 51085934