Molecule card · MolClass #33076

17411557

17411557: 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: 17411557Antifungal Pump Inhibitors · compound_name
MolClass ID: 33076
InChIKey: UOVYYBVSKCUEHS-UHFFFAOYSA-N
Canonical SMILES: CN1C(C)(C)CC(CC1(C)(C))=NOC(=O)c2ccccc2
Standard InChI: InChI=1S/C17H24N2O2/c1-16(2)11-14(12-17(3,4)19(16)5)18-21-15(20)13-9-7-6-8-10-13/h6-10H,11-12H2,1-5H3
Stored Murcko scaffold: N(O[CH]c1ccccc1)=C2CCNCC2

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.

17507609#39911
24802860#41191
24805837#45566

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 288.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.667; 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 · 17411557