Structure of molecule 31660

Molecule card · MolClass #31660

17410567

17410567: 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
17410567Antifungal Pump Inhibitors · compound_name
MolClass ID
31660
InChIKey
FGTRBJPSFWZQDI-UHFFFAOYSA-N
Canonical SMILES
COc3ccccc3(CON=CNC(=O)c2c(ccnc2(Oc1ccc(F)cc1))OC)
Standard InChI
InChI=1S/C22H20FN3O5/c1-28-18-6-4-3-5-15(18)13-30-26-14-25-21(27)20-19(29-2)11-12-24-22(20)31-17-9-7-16(23)8-10-17/h3-12,14H,13H2,1-2H3,(H,25,26,27)
Stored Murcko scaffold
N(OCc1ccccc1)=CN[CH]c2cccnc2Oc3ccccc3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
91.27 Ų
CDK 2.12 · 2026-08-19
Molecular weight
425.411 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.557
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 · 17410567