Molecule card · MolClass #25941

56322655

56322655: 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: 56322655Antifungal Pump Inhibitors · compound_name
MolClass ID: 25941
InChIKey: KBDSLGBFQAGHBE-DZHSFBCMSA-N
Canonical SMILES: CC4(C)(OC1CC(=O)OCC15(C6CCC3(C)(C(OC(=O)C2OC23C6(C)(C(=O)CC45))c7ccoc7)))
Standard InChI: InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25?,26+/m0/s1
Stored Murcko scaffold: o1ccc(c1)C2O[CH]C3OC34C5[CH]CC6COC7C[CH]OCC76C5CCC24

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.

CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321#156205

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.513 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.565; 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 · 56322655