Molecule card · MolClass #28542

49647352

49647352: 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: 49647352Antifungal Pump Inhibitors · compound_name
MolClass ID: 28542
InChIKey: GUDKVGOOQSWBLK-VADSIEPBSA-N
Canonical SMILES: CC(=O)NC5C(O)C(O)C(CO)OC5(Oc4ccc3c(CCC1C3(CCC2(C)(C(=O)CCC12)))c4)
Standard InChI: InChI=1S/C26H35NO7/c1-13(29)27-22-24(32)23(31)20(12-28)34-25(22)33-15-4-6-16-14(11-15)3-5-18-17(16)9-10-26(2)19(18)7-8-21(26)30/h4,6,11,17-20,22-25,28,31-32H,3,5,7-10,12H2,1-2H3,(H,27,29)/t17?,18?,19?,20-,22-,23-,24-,25-,26+/m1/s1
Stored Murcko scaffold: O(c1ccc2c(c1)CCC3C2CCC4[CH]CCC43)C5OCCCC5

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.56 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.528; 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 · 49647352