Molecule card · MolClass #35537

24791861

24791861: 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: 24791861Antifungal Pump Inhibitors · compound_name
MolClass ID: 35537
InChIKey: RRUWISUHKTYJGI-SIARZVSRSA-N
Canonical SMILES: O=C(COC(=O)CCN2C(=O)C(=CC=Cc1ccccc1)SC2=S)Nc3cc(F)ccc3(F)
Standard InChI: InChI=1S/C23H18F2N2O4S2/c24-16-9-10-17(25)18(13-16)26-20(28)14-31-21(29)11-12-27-22(30)19(33-23(27)32)8-4-7-15-5-2-1-3-6-15/h1-10,13H,11-12,14H2,(H,26,28)/b7-4+,19-8+
Stored Murcko scaffold: O([CH]CCN1[CH]SC(=CC=Cc2ccccc2)[CH]1)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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.268; 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 · 24791861