Molecule card · MolClass #35515

22409400

22409400: 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: 22409400Antifungal Pump Inhibitors · compound_name
MolClass ID: 35515
InChIKey: CUHJKQAIKKOBBL-UHFFFAOYSA-N
Canonical SMILES: Cc2ccc(cc2(NC(=O)COC(=O)CNC(=O)c1ccccc1))S(=O)(=O)N3CCOCC3
Standard InChI: InChI=1S/C22H25N3O7S/c1-16-7-8-18(33(29,30)25-9-11-31-12-10-25)13-19(16)24-20(26)15-32-21(27)14-23-22(28)17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3,(H,23,28)(H,24,26)
Stored Murcko scaffold: O([CH]CN[CH]c1ccccc1)C[CH]Nc2cccc(SN3CCOCC3)c2

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.517 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.782; 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 · 22409400