Molecule card · MolClass #34864

22409503

22409503: 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: 22409503Antifungal Pump Inhibitors · compound_name
MolClass ID: 34864
InChIKey: QLSZORZNCHPJQZ-UHFFFAOYSA-N
Canonical SMILES: COc3ccccc3(C(=O)COC(=O)c2ccccc2(OCC(=O)Nc1ccc(cc1)SC(F)F))
Standard InChI: InChI=1S/C25H21F2NO6S/c1-32-21-8-4-2-6-18(21)20(29)14-34-24(31)19-7-3-5-9-22(19)33-15-23(30)28-16-10-12-17(13-11-16)35-25(26)27/h2-13,25H,14-15H2,1H3,(H,28,30)
Stored Murcko scaffold: O([CH]c1ccccc1OC[CH]Nc2ccccc2)C[CH]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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.115; 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 · 22409503