Molecule card · MolClass #27101

22414139

22414139: 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: 22414139Antifungal Pump Inhibitors · compound_name
MolClass ID: 27101
InChIKey: QGQYXBKGWONHGT-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)N2N=CC(Oc1ccccc1[N+](=O)[O-])=C(C2(=O))Cl
Standard InChI: InChI=1S/C14H14ClN3O4/c1-14(2,3)17-13(19)12(15)11(8-16-17)22-10-7-5-4-6-9(10)18(20)21/h4-8H,1-3H3
Stored Murcko scaffold: n1ncc(Oc2ccccc2)cc1

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.

17433226#27931
14728058#51795

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.732 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.773; 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 · 22414139