Structure of molecule 32175

Molecule card · MolClass #32175

26666456

26666456: 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
26666456Antifungal Pump Inhibitors · compound_name
MolClass ID
32175
InChIKey
UHXOXKHDVXSWTO-FLFQWRMESA-N
Canonical SMILES
COc1ccc(cc1(OC))C(=NOC(C)=O)c3nccc2cc(OC)c(cc23)OC
Standard InChI
InChI=1S/C22H22N2O6/c1-13(25)30-24-21(15-6-7-17(26-2)18(11-15)27-3)22-16-12-20(29-5)19(28-4)10-14(16)8-9-23-22/h6-12H,1-5H3/b24-21-
Stored Murcko scaffold
n1ccc2ccccc2c1[CH]c3ccccc3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
88.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
410.421 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.779
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 · 26666456