Molecule card · MolClass #25812

85271856

85271856: 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: 85271856Antifungal Pump Inhibitors · compound_name
MolClass ID: 25812
InChIKey: WAEXKFONHRHFBZ-KBHPELDOSA-N
Canonical SMILES: CN2CCC46(C1C=CC(O)C6(Oc3c(ccc(CC12)c34)OC5OC(C(=O)O)C(O)C(O)C5(O)))
Standard InChI: InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10?,11-,12?,15?,16+,17-,19?,20?,22?,23+/m1/s1
Stored Murcko scaffold: O(c1ccc2c3c1OC4CC=CC5C(NCCC345)C2)C6OCCCC6

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.659; 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 · 85271856