Molecule card · MolClass #30807

26659698

26659698: 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: 26659698Antifungal Pump Inhibitors · compound_name
MolClass ID: 30807
InChIKey: VGXDOXJYAHWVLW-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(CCNC(=O)CCl)(CCO1)c2ccccc2)
Standard InChI: InChI=1S/C17H24ClNO2/c1-16(2)13-17(9-11-21-16,8-10-19-15(20)12-18)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,19,20)
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
14721618#33729
24811048#34061

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 38.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.832 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.014; 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 · 26659698