Molecule card · MolClass #35534

22405287

22405287: 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: 22405287Antifungal Pump Inhibitors · compound_name
MolClass ID: 35534
InChIKey: ZYRXEUSFTYPCKB-FQEVSTJZSA-N
Canonical SMILES: CC(C)C(NS(=O)(=O)c1ccc2OCCOc2(c1))C(=O)OCC(=O)Nc3cccc(c3Cl)Cl
Standard InChI: InChI=1S/C21H22Cl2N2O7S/c1-12(2)20(21(27)32-11-18(26)24-15-5-3-4-14(22)19(15)23)25-33(28,29)13-6-7-16-17(10-13)31-9-8-30-16/h3-7,10,12,20,25H,8-9,11H2,1-2H3,(H,24,26)/t20-/m0/s1
Stored Murcko scaffold: O([CH]CNSc1ccc2OCCOc2c1)C[CH]Nc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.089; 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 · 22405287