Molecule card · MolClass #33561

26664318

26664318: 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: 26664318Antifungal Pump Inhibitors · compound_name
MolClass ID: 33561
InChIKey: DAZOHUVXTFNNMV-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1c(C#N)c(O)nc(C)c1[N+](=O)[O-]
Standard InChI: InChI=1S/C10H9N3O5/c1-3-18-10(15)7-6(4-11)9(14)12-5(2)8(7)13(16)17/h3H2,1-2H3,(H,12,14)
Stored Murcko scaffold: n1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 251.196 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.381; 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 · 26664318