Structure of molecule 30305

Molecule card · MolClass #30305

26725253

26725253: 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
26725253Antifungal Pump Inhibitors · compound_name
MolClass ID
30305
InChIKey
PDDXWOMYBJCSQB-NEPJUHHUSA-N
Canonical SMILES
COc3cc2CC(C)C(C)Cc1cc4OCOc4(c(O)c1c2c(OC)c3(OC))
Standard InChI
InChI=1S/C22H26O6/c1-11-6-13-9-16-20(28-10-27-16)19(23)17(13)18-14(7-12(11)2)8-15(24-3)21(25-4)22(18)26-5/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1
Stored Murcko scaffold
O1c2cc3-c4ccccc4CCCCc3cc2OC1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
66.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
386.439 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.268
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 26725253