Molecule card · MolClass #31837

22409959

22409959: 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: 22409959Antifungal Pump Inhibitors · compound_name
MolClass ID: 31837
InChIKey: HEXKBAQPLPMNPW-UHFFFAOYSA-N
Canonical SMILES: O=C(COc1cccnc1[N+](=O)[O-])Nc2ccc3OC(F)(F)Oc3(c2)
Standard InChI: InChI=1S/C14H9F2N3O6/c15-14(16)24-9-4-3-8(6-11(9)25-14)18-12(20)7-23-10-2-1-5-17-13(10)19(21)22/h1-6H,7H2,(H,18,20)
Stored Murcko scaffold: n1cccc(OC[CH]Nc2ccc3OCOc3c2)c1

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.235 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.24; 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 · 22409959