Molecule card · MolClass #32219

26729451

26729451: 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: 26729451Antifungal Pump Inhibitors · compound_name
MolClass ID: 32219
InChIKey: QEUFQFSKUSAQQE-UHFFFAOYSA-N
Canonical SMILES: CCCN1C(=O)C(=CN(C1(=O))c2ccccc2(C))Br
Standard InChI: InChI=1S/C14H15BrN2O2/c1-3-8-16-13(18)11(15)9-17(14(16)19)12-7-5-4-6-10(12)2/h4-7,9H,3,8H2,1-2H3
Stored Murcko scaffold: [N]1[CH]C=CN([CH]1)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.

CCCN1C(=O)N(C=C(C#N)C1=O)c1ccc(Cl)cc1#154623

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.185 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.735; 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 · 26729451