Molecule card · MolClass #32376

22400393

22400393: 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: 22400393Antifungal Pump Inhibitors · compound_name
MolClass ID: 32376
InChIKey: IKOXFARXXFBVAC-UHFFFAOYSA-N
Canonical SMILES: CCCCN2C(=O)C(CC(C)=O)=Nc1ccccc12
Standard InChI: InChI=1S/C15H18N2O2/c1-3-4-9-17-14-8-6-5-7-12(14)16-13(15(17)19)10-11(2)18/h5-8H,3-4,9-10H2,1-2H3
Stored Murcko scaffold: n1ccnc2ccccc12

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 258.316 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.524; 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 · 22400393