Molecule card · MolClass #33198

26725292

26725292: 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: 26725292Antifungal Pump Inhibitors · compound_name
MolClass ID: 33198
InChIKey: QGWDYPREORDRIT-DGRUGRQQSA-N
Canonical SMILES: CC5(C)(C(=O)CCC4(C)(C5(CCC2(C)(C4(C(=O)C=C1C3CC(C)(CCC3(C)(CCC12(C)))C(=O)O)))))
Standard InChI: InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,23?,26-,27+,28+,29+,30-/m1/s1
Stored Murcko scaffold: C=1[CH]C2C(CCC3C[CH]CCC32)C4C1C5CCCCC5CC4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.669 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.138; 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 · 26725292