Molecule card · MolClass #30914

7976406

7976406: 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: 7976406Antifungal Pump Inhibitors · compound_name
MolClass ID: 30914
InChIKey: XSUIRNDDRHYFBJ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1cccc(NC(C)=O)[n+]1([O-])
Standard InChI: InChI=1S/C9H11N3O3/c1-6(13)10-8-4-3-5-9(12(8)15)11-7(2)14/h3-5H,1-2H3,(H,10,13)(H,11,14)
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: 4; 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: 85.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 209.202 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.157; 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 · 7976406