Molecule card · MolClass #26309

26660786

26660786: 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: 26660786Antifungal Pump Inhibitors · compound_name
MolClass ID: 26309
InChIKey: RZGYYRHUJBCKNL-UHFFFAOYSA-N
Canonical SMILES: CCC[N+](CCC)(CC#CCO)CC#Cc1ccccc1
Standard InChI: InChI=1S/C19H26NO/c1-3-14-20(15-4-2,16-8-9-18-21)17-10-13-19-11-6-5-7-12-19/h5-7,11-12,21H,3-4,14-18H2,1-2H3/q+1
Stored Murcko scaffold: c1ccccc1

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 20.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.417 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.423; 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 · 26660786