Structure of molecule 31363

Molecule card · MolClass #31363

24791981

24791981: 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
24791981Antifungal Pump Inhibitors · compound_name
MolClass ID
31363
InChIKey
USSQWYAMYGENEB-UHFFFAOYSA-N
Canonical SMILES
CS(=O)(=O)NN2C(=O)c3ccccc3(NC12(CCCC1))
Standard InChI
InChI=1S/C13H17N3O3S/c1-20(18,19)15-16-12(17)10-6-2-3-7-11(10)14-13(16)8-4-5-9-13/h2-3,6-7,14-15H,4-5,8-9H2,1H3
Stored Murcko scaffold
[N]1[CH]c2ccccc2NC13CCCC3

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
86.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
295.359 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.546
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 · 24791981