Molecule card · MolClass #26190

26663061

26663061: 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: 26663061Antifungal Pump Inhibitors · compound_name
MolClass ID: 26190
InChIKey: GKJAJIHVAWHLHQ-FMIVXFBMSA-N
Canonical SMILES: C=CCC1(CCOC(C)(C)C1)(C=NO)
Standard InChI: InChI=1S/C11H19NO2/c1-4-5-11(9-12-13)6-7-14-10(2,3)8-11/h4,9,13H,1,5-8H2,2-3H3/b12-9+
Stored Murcko scaffold: O1CCCCC1

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 197.274 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.443; 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 · 26663061