Molecule card · MolClass #26174

861387

861387: 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: 861387Antifungal Pump Inhibitors · compound_name
MolClass ID: 26174
InChIKey: PQSNZSXNLIUOCM-UHFFFAOYSA-O
Canonical SMILES: C[n+]1cccc(CNC(=O)C=NO)c1
Standard InChI: InChI=1S/C9H11N3O2/c1-12-4-2-3-8(7-12)5-10-9(13)6-11-14/h2-4,6-7H,5H2,1H3,(H-,10,13,14)/p+1
Stored Murcko scaffold: c1cc[nH+]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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 194.211 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.525; 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 · 861387