Molecule card · MolClass #28192

22410556

22410556: 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: 22410556Antifungal Pump Inhibitors · compound_name
MolClass ID: 28192
InChIKey: OWOYGCFFKYXLAG-PRUPWKLTSA-N
Canonical SMILES: CCN=C2N(N=Cc1cc(ccc1(O))OC)C(=CS2)c3cccs3
Standard InChI: InChI=1S/C17H17N3O2S2/c1-3-18-17-20(14(11-24-17)16-5-4-8-23-16)19-10-12-9-13(22-2)6-7-15(12)21/h4-11,21H,3H2,1-2H3/b18-17-,19-10+
Stored Murcko scaffold: N(=Cc1ccccc1)N2[CH]SC=C2c3sccc3

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.

22410530#49951
22409646#49980

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.469 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.921; 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 · 22410556