Molecule card · MolClass #26483

26725268

26725268: 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: 26725268Antifungal Pump Inhibitors · compound_name
MolClass ID: 26483
InChIKey: LXINRHXYVUTAMQ-VZTPXQGASA-N
Canonical SMILES: C=C(C)C(=O)OC1CC(C)=CC(=O)C=C(C)C(O)C2OC(=O)C(=C)C12
Standard InChI: InChI=1S/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6-,11-8+/t14-,15+,16-,17+/m0/s1
Stored Murcko scaffold: O1[CH][CH]C2CCC=C[CH]C=CCC12

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 89.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.523; 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 · 26725268