Structure of molecule 34144

Molecule card · MolClass #34144

49731235

49731235: 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
49731235Antifungal Pump Inhibitors · compound_name
MolClass ID
34144
InChIKey
YPHBCNRZVJEERX-UHFFFAOYSA-N
Canonical SMILES
COCCN(Cc1cccs1)S(=O)(=O)c3ccc(c2ccc(O)nn2)s3
Standard InChI
InChI=1S/C16H17N3O4S3/c1-23-9-8-19(11-12-3-2-10-24-12)26(21,22)16-7-5-14(25-16)13-4-6-15(20)18-17-13/h2-7,10H,8-9,11H2,1H3,(H,18,20)
Stored Murcko scaffold
n1nc(ccc1)-c2sc(SNCc3sccc3)cc2

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
157.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
411.523 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.648
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 · 49731235