Molecule card · MolClass #31720

24829829

24829829: 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: 24829829Antifungal Pump Inhibitors · compound_name
MolClass ID: 31720
InChIKey: URUCJSMQLOIATF-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CCc2c(C)c(C(=O)c1cc(F)c(F)c(F)c1(F))c3ccccn23
Standard InChI: InChI=1S/C20H15F4NO3/c1-10-13(6-7-15(26)28-2)25-8-4-3-5-14(25)16(10)20(27)11-9-12(21)18(23)19(24)17(11)22/h3-5,8-9H,6-7H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)[CH]c2ccn3ccccc23

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.

22405600#31094
24827886#43484
24825007#44495
22409802#45303
24828634#48638
24830118#48778

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.769; 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 · 24829829