Molecule card · MolClass #32227

17431848

17431848: 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: 17431848Antifungal Pump Inhibitors · compound_name
MolClass ID: 32227
InChIKey: SKRRICRMAHOXOU-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C(=O)ONC(=N)c2nonc2(N)
Standard InChI: InChI=1S/C11H11N5O3/c1-6-2-4-7(5-3-6)11(17)18-15-9(12)8-10(13)16-19-14-8/h2-5H,1H3,(H2,12,15)(H2,13,16)
Stored Murcko scaffold: n1onc(c1)[CH]NO[CH]c2ccccc2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 261.237 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.79; 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 · 17431848