Structure of molecule 25909

Molecule card · MolClass #25909

26725267

26725267: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
26725267Antifungal Pump Inhibitors · compound_name
MolClass ID
25909
InChIKey
YLRXAIKMLINXQY-ZDUSSCGKSA-O
Canonical SMILES
COc3ccc2CC1c4c(CC[N+]1(C)(C))cc(OC)c(O)c4(c2c3(O))
Standard InChI
InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1
Stored Murcko scaffold
c1ccc2c(c1)-c3cccc4c3C(C2)[NH2+]CC4

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
58.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.41 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.067
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 · 26725267