Molecule card · MolClass #33316

85201137

85201137: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 85201137Antifungal Pump Inhibitors · compound_name
MolClass ID: 33316
InChIKey: AIHLWJCUZCUJML-UHFFFAOYSA-N
Canonical SMILES: COc2ccc3c(C#CCCO)c(c1ccc(cc1)S(C)(=O)=O)sc3(c2)
Standard InChI: InChI=1S/C20H18O4S2/c1-24-15-8-11-17-18(5-3-4-12-21)20(25-19(17)13-15)14-6-9-16(10-7-14)26(2,22)23/h6-11,13,21H,4,12H2,1-2H3
Stored Murcko scaffold: s1c2ccccc2cc1-c3ccccc3

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.

4816-14-2#3259
24811575#41289

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.487 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.723; 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 · 85201137