Molecule card · MolClass #31790

85146042

85146042: 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: 85146042Antifungal Pump Inhibitors · compound_name
MolClass ID: 31790
InChIKey: UVWRDRBYLQXPNW-CLWXDFGFSA-N
Canonical SMILES: CCCCCC(=O)OC1CC(OC(C)=O)C2(C)(C(CCC(C)=CC=C(C(C)C(=O)OC)C(=O)C2(C1(C)))OC(=O)CCC)
Standard InChI: InChI=1S/C33H50O9/c1-9-11-12-14-29(36)41-25-19-27(40-23(6)34)33(7)26(42-28(35)13-10-2)18-16-20(3)15-17-24(21(4)32(38)39-8)31(37)30(33)22(25)5/h15,17,21-22,25-27,30H,9-14,16,18-19H2,1-8H3/b20-15-,24-17-/t21-,22-,25-,26+,27+,30-,33+/m1/s1
Stored Murcko scaffold: C=1C=CCCCC2CCCCC2[CH]C1

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 590.746 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.554; 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 · 85146042