Structure of molecule 35189

Molecule card · MolClass #35189

17403527

17403527: 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
17403527Antifungal Pump Inhibitors · compound_name
MolClass ID
35189
InChIKey
HGMUBLQOIQNRPO-UHFFFAOYSA-N
Canonical SMILES
CC[n+]3c1ccccc1sc3(C=CC=CN(C(C)=O)c2ccccc2)
Standard InChI
InChI=1S/C21H21N2OS/c1-3-22-19-13-7-8-14-20(19)25-21(22)15-9-10-16-23(17(2)24)18-11-5-4-6-12-18/h4-16H,3H2,1-2H3/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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
52.43 Ų
CDK 2.12 · 2026-08-19
Molecular weight
349.471 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.763
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 17403527