Molecule card · MolClass #26696

81066875

81066875: 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: 81066875Antifungal Pump Inhibitors · compound_name
MolClass ID: 26696
InChIKey: ROXBIOKRBVVCGL-COEXCEQZSA-N
Canonical SMILES: COC1C=CCCC=C(C)C(=O)OC(C)CC(C)C(O)C(O)C(=O)CC(O)CC(C)(O)C(C)=CC(=C)CC(C)CC1(O)
Standard InChI: InChI=1S/C33H54O9/c1-20-14-21(2)16-27(35)29(41-8)13-11-9-10-12-22(3)32(39)42-25(6)17-23(4)30(37)31(38)28(36)18-26(34)19-33(7,40)24(5)15-20/h11-13,15,21,23,25-27,29-31,34-35,37-38,40H,1,9-10,14,16-19H2,2-8H3/b13-11+,22-12+,24-15+
Stored Murcko scaffold: O1[CH]C=CCCC=CCCCCC[CH]C=CCCCC[CH]CCCCC1

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 594.778 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.394; 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 · 81066875