Structure of molecule 35039

Molecule card · MolClass #35039

17507787

17507787: 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
17507787Antifungal Pump Inhibitors · compound_name
MolClass ID
35039
InChIKey
GRDSXUGBDULMBW-UHFFFAOYSA-N
Canonical SMILES
CC[n+]3c1ccc(cc1sc3(C=CC=CN(C(C)=O)c2ccccc2))OC
Standard InChI
InChI=1S/C22H23N2O2S/c1-4-23-20-14-13-19(26-3)16-21(20)27-22(23)12-8-9-15-24(17(2)25)18-10-6-5-7-11-18/h5-16H,4H2,1-3H3/q+1
Stored Murcko scaffold
[N](C=CC=Cc1sc2ccccc2[nH+]1)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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
61.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
379.497 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.678
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 · 17507787