Molecule card · MolClass #30829

24804644

24804644: 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: 24804644Antifungal Pump Inhibitors · compound_name
MolClass ID: 30829
InChIKey: FWHWFOFZNAUWIT-UHFFFAOYSA-N
Canonical SMILES: C#CCNC(=O)c2cc1c(ccs1)n2(C)
Standard InChI: InChI=1S/C11H10N2OS/c1-3-5-12-11(14)9-7-10-8(13(9)2)4-6-15-10/h1,4,6-7H,5H2,2H3,(H,12,14)
Stored Murcko scaffold: s1ccc2[nH]ccc12

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.

656325#10963
4243525#33212

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 218.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.552; 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 · 24804644