Molecule card · MolClass #27472

22400732

22400732: 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: 22400732Antifungal Pump Inhibitors · compound_name
MolClass ID: 27472
InChIKey: XUOGZDUYWLQACW-UHFFFAOYSA-N
Canonical SMILES: CC=2OC(N)=C(C#N)C(c1cccnc1)C=2n3nnc(n3)[N+](=O)[O-]
Standard InChI: InChI=1S/C13H10N8O3/c1-7-11(20-18-13(17-19-20)21(22)23)10(8-3-2-4-16-6-8)9(5-14)12(15)24-7/h2-4,6,10H,15H2,1H3
Stored Murcko scaffold: n1nn(nc1)C2=COC=CC2c3cnccc3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.271 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.783; 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 · 22400732