Structure of molecule 34871

Molecule card · MolClass #34871

22409261

22409261: 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
22409261Antifungal Pump Inhibitors · compound_name
MolClass ID
34871
InChIKey
NEYJZDKDYQYESF-UHFFFAOYSA-N
Canonical SMILES
O=C(c2cc1CCCCc1s2)N3CCN(CC3)S(=O)(=O)c4ccccc4C(F)(F)F
Standard InChI
InChI=1S/C20H21F3N2O3S2/c21-20(22,23)15-6-2-4-8-18(15)30(27,28)25-11-9-24(10-12-25)19(26)17-13-14-5-1-3-7-16(14)29-17/h2,4,6,8,13H,1,3,5,7,9-12H2
Stored Murcko scaffold
s1c(cc2c1CCCC2)[CH]N3CCN(Sc4ccccc4)CC3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
94.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
458.52 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.851
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 · 22409261