Molecule card · MolClass #31189

17513511

17513511: 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: 17513511Antifungal Pump Inhibitors · compound_name
MolClass ID: 31189
InChIKey: JLQXTXIQSHQMIR-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)C=1C(=O)CC(CC=1(NCCC(=O)O))c2ccccc2
Standard InChI: InChI=1S/C18H21NO4/c1-2-15(20)18-14(19-9-8-17(22)23)10-13(11-16(18)21)12-6-4-3-5-7-12/h3-7,13,19H,2,8-11H2,1H3,(H,22,23)
Stored Murcko scaffold: c1ccc(cc1)C2CC=C[CH]C2

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.

17387833#32290
FC(F)(F)c1ccc(cc1)C1CC(Cl)=CC(=O)C1#154430

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.059; 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 · 17513511