Molecule card · MolClass #32294

85149146

85149146: 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: 85149146Antifungal Pump Inhibitors · compound_name
MolClass ID: 32294
InChIKey: HKXQUNNSKMWIKJ-YPMHNXCESA-N
Canonical SMILES: CC2(C)(Oc3ccc1C=CC(=O)Oc1c3(C(O)C2(O)))
Standard InChI: InChI=1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3/t11-,13+/m1/s1
Stored Murcko scaffold: O1[CH]C=Cc2ccc3OCCCc3c12

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.

ZINC05384164#23601
49646777#32732
85201710#33945
22405478#39139
22401400#40265
CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O#155970
CC=C(C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O#155971
CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C#155972
CC=C(C)C(=O)OC1Cc2c(OC1(C)C)ccc1C=CC(=O)Oc21#156447

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.258 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.405; 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 · 85149146