Molecule card · MolClass #26433

85200859

85200859: 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: 85200859Antifungal Pump Inhibitors · compound_name
MolClass ID: 26433
InChIKey: VUTYSCZGARSHDC-SDBXPKJASA-N
Canonical SMILES: Cc1cc2C(O)C(C)C(=O)c2(c(CO)c1(CCO))
Standard InChI: InChI=1S/C14H18O4/c1-7-5-10-12(14(18)8(2)13(10)17)11(6-16)9(7)3-4-15/h5,8,13,15-17H,3-4,6H2,1-2H3/t8-,13-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)[CH]CC2

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.

3012418#17177
858371#26884
4249836#28673
26727545#28818
857947#40144
4247503#42162
17411260#43672
14728401#43884
Oc1c(Cl)cc(Cl)c2CCC(=O)c12#152940

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 250.291 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.077; 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 · 85200859