Molecule card · MolClass #26078

85200276

85200276: 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: 85200276Antifungal Pump Inhibitors · compound_name
MolClass ID: 26078
InChIKey: UDURMGJKGORCRS-WGRDRJIKSA-N
Canonical SMILES: CC(C)=CC2CC(C)C3CCC(C)c4c(OC1OCC(O)C(O)C1(OC(C)=O))c(O)c(C)c2c34
Standard InChI: InChI=1S/C27H38O7/c1-12(2)9-17-10-14(4)18-8-7-13(3)20-22(18)21(17)15(5)23(30)25(20)34-27-26(33-16(6)28)24(31)19(29)11-32-27/h9,13-14,17-19,24,26-27,29-31H,7-8,10-11H2,1-6H3/t13-,14-,17-,18+,19+,24-,26?,27-/m0/s1
Stored Murcko scaffold: O(c1ccc2c3c1CCCC3CCC2)C4OCCCC4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.587 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.147; 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 · 85200276