Molecule card · MolClass #25773

49733783

49733783: 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: 49733783Antifungal Pump Inhibitors · compound_name
MolClass ID: 25773
InChIKey: XUSYGBPHQBWGAD-RUZSNYSVSA-N
Canonical SMILES: CC(C)c3cc4C1CC2C(C)(C)CCCC2(C(=O)O1)c4(c(O)c3(O))
Standard InChI: InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13?,14?,20-/m1/s1
Stored Murcko scaffold: O1[CH]C23c4ccccc4C1CC3CCCC2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.531; 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 · 49733783