Molecule card · MolClass #31988

17510512

17510512: 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: 17510512Antifungal Pump Inhibitors · compound_name
MolClass ID: 31988
InChIKey: CJEMKTYFIBGODM-UHFFFAOYSA-N
Canonical SMILES: CCCC(O)(CCC)C(=O)NN(C(=O)CCl)c1ccccc1
Standard InChI: InChI=1S/C16H23ClN2O3/c1-3-10-16(22,11-4-2)15(21)18-19(14(20)12-17)13-8-6-5-7-9-13/h5-9,22H,3-4,10-12H2,1-2H3,(H,18,21)
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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.819 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.738; CDK 2.12 · 2026-08-19

Saved model predictions

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 17510512