Molecule card · MolClass #26684

26725283

26725283: 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: 26725283Antifungal Pump Inhibitors · compound_name
MolClass ID: 26684
InChIKey: CGWKMZYZZCWGCK-DITIAMETSA-N
Canonical SMILES: CC=C(C)C(=O)OC1C(C)C(C)CC5=CC(OC)=C(OC)C(=O)C35(COc2c4OCOc4(cc1c23))
Standard InChI: InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21+,27+/m1/s1
Stored Murcko scaffold: O1c2cc3c4c(OCC54[CH]C=CC=C5CCCC3)c2OC1

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.2; 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 · 26725283