Molecule card · MolClass #25865

85149099

85149099: 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: 85149099Antifungal Pump Inhibitors · compound_name
MolClass ID: 25865
InChIKey: KBKUJJFDSHBPPA-YUADAVDSSA-N
Canonical SMILES: CC(=O)OC2C6OC36(C4CCC5(O)(CC(O)CCC5(C)(C4(CCC3(C)(C2(C=1C=CC(=O)OC=1))))))
Standard InChI: InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17?,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1
Stored Murcko scaffold: O1[CH]C=CC(=C1)C2CC3OC34C2CCC5C6CCCCC6CCC54

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.545 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.28; 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 · 85149099