Molecule card · MolClass #26327

85149078

85149078: 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: 85149078Antifungal Pump Inhibitors · compound_name
MolClass ID: 26327
InChIKey: CJABBYCIRXVXNT-RBHMJGPYSA-N
Canonical SMILES: CC3(C)(OC(=O)C=CC4(C)(C5CCC2(C)(C(OC(=O)C1OC12C5(C)(C(=O)CC34))C(=O)O)))
Standard InChI: InChI=1S/C23H28O8/c1-19(2)12-10-13(24)22(5)11(20(12,3)8-7-14(25)30-19)6-9-21(4)15(17(26)27)29-18(28)16-23(21,22)31-16/h7-8,11-12,15-16H,6,9-10H2,1-5H3,(H,26,27)/t11-,12+,15+,16-,20-,21+,22+,23-/m1/s1
Stored Murcko scaffold: O1[CH]C=CC2C(C1)C[CH]C3C2CCC4CO[CH]C5OC534

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.641; 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 · 85149078