Molecule card · MolClass #33565

24781757

24781757: 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: 24781757Antifungal Pump Inhibitors · compound_name
MolClass ID: 33565
InChIKey: USSDECOBBGWOKB-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c2c(C)[n+]([O-])c1cc(F)c(F)cc1[n+]2([O-])
Standard InChI: InChI=1S/C11H8F2N2O3/c1-5-11(6(2)16)15(18)10-4-8(13)7(12)3-9(10)14(5)17/h3-4H,1-2H3
Stored Murcko scaffold: c1ccc2[nH+]cc[nH+]c2c1

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.

23696-28-8#7682
118174-26-8#7820
17987-99-4#8209
6795-27-3#8705
6804-07-5#8763
858394#27481
858629#35640
7972193#37207
[O-][n+]1cc(C=NNC(=O)OC)[n+]([O-])c2ccccc21#156097

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 254.19 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.124; 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 · 24781757