Molecule card · MolClass #25969

22401403

22401403: 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: 22401403Antifungal Pump Inhibitors · compound_name
MolClass ID: 25969
InChIKey: MOLPUWBMSBJXER-YDGSQGCISA-N
Canonical SMILES: CC(C)(C)C2(O)(CC4OC(=O)CC34(C(=O)OC1OC(=O)C(O)C123))
Standard InChI: InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1
Stored Murcko scaffold: O1[CH]CC23CCC4O[CH]CC43[CH]OC12

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.299 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.166; 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 · 22401403