Molecule card · MolClass #34061

24811048

24811048: 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: 24811048Antifungal Pump Inhibitors · compound_name
MolClass ID: 34061
InChIKey: GNWJGDYYXVWTCX-UHFFFAOYSA-N
Canonical SMILES: CC(C)C1CC(CCO1)(C(CN)CO)c2ccccc2
Standard InChI: InChI=1S/C17H27NO2/c1-13(2)16-10-17(8-9-20-16,15(11-18)12-19)14-6-4-3-5-7-14/h3-7,13,15-16,19H,8-12,18H2,1-2H3
Stored Murcko scaffold: O1CCC(c2ccccc2)CC1

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.

14737456#26735
7977048#30667
26659698#30807
14721618#33729

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 277.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.904; 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 · 24811048