Molecule card · MolClass #30957

4259442

4259442: 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: 4259442Antifungal Pump Inhibitors · compound_name
MolClass ID: 30957
InChIKey: NSUKHHHURKZKGK-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)c2c(nc(NCc1ccco1)n2(C))N(C)C3(=O)
Standard InChI: InChI=1S/C13H15N5O3/c1-16-9-10(17(2)13(20)18(3)11(9)19)15-12(16)14-7-8-5-4-6-21-8/h4-6H,7H2,1-3H3,(H,14,15)
Stored Murcko scaffold: n1cnc2nc([nH]c2c1)NCc3occc3

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: 6; 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: 83.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.29 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.392; 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 · 4259442