Molecule card · MolClass #25761

26725313

26725313: 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: 26725313Antifungal Pump Inhibitors · compound_name
MolClass ID: 25761
InChIKey: DZWUOMYDIYGEAQ-UWHKTXJQSA-N
Canonical SMILES: CC4CC2OC(=O)C1(CO1)C2C(O)C5(C)(C(=O)C3OC3C45)
Standard InChI: InChI=1S/C15H18O6/c1-5-3-6-8(15(4-19-15)13(18)20-6)11(16)14(2)7(5)9-10(21-9)12(14)17/h5-11,16H,3-4H2,1-2H3/t5-,6-,7-,8-,9?,10?,11+,14-,15?/m1/s1
Stored Murcko scaffold: O1[CH]C2(OC2)C3CC4[CH]C5OC5C4CCC13

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 294.3 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.986; 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 · 26725313