Molecule card · MolClass #27177

14734659

14734659: 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: 14734659Antifungal Pump Inhibitors · compound_name
MolClass ID: 27177
InChIKey: BIBARRYXKABQKJ-UHFFFAOYSA-O
Canonical SMILES: O=C(CC[N+]1CCCCC1)c2ccccc2
Standard InChI: InChI=1S/C14H19NO/c16-14(13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15/h1,3-4,7-8H,2,5-6,9-12H2/p+1
Stored Murcko scaffold: c1ccc(cc1)[CH]CC[NH+]2CCCCC2

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.

[ClH-].Oc1ccc(cc1)C(=O)CC[NH+]1CCCCC1#152784

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 21.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 218.315 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.287; 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 · 14734659