Molecule card · MolClass #25850

17505316

17505316: 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: 17505316Antifungal Pump Inhibitors · compound_name
MolClass ID: 25850
InChIKey: KEOQZUCOGXIEQR-FVGJWDIPSA-N
Canonical SMILES: C=C2C4CCC3C(O)C4(CC(O)C1(O)(C2(CC(O)C1(C)(C))))(CC3(C)(O))
Standard InChI: InChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12-,13?,14+,15-,16-,18-,19+,20+/m1/s1
Stored Murcko scaffold: [CH]1C2CCCC2CCC34CCC(CCC13)C4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.742; 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 · 17505316