Molecule card · MolClass #32629

26666305

26666305: 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: 26666305Antifungal Pump Inhibitors · compound_name
MolClass ID: 32629
InChIKey: LYRXFOXCAABCMR-UHFFFAOYSA-M
Canonical SMILES: Cc1cc(nc2ccccc12)SCC(=O)[O-]
Standard InChI: InChI=1S/C12H11NO2S/c1-8-6-11(16-7-12(14)15)13-10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,14,15)/p-1
Stored Murcko scaffold: n1cccc2ccccc12

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.

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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: 78.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 232.28 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.029; CDK 2.12 · 2026-08-19

Saved model predictions

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 26666305