Structure of molecule 32470

Molecule card · MolClass #32470

22402520

22402520: 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
22402520Antifungal Pump Inhibitors · compound_name
MolClass ID
32470
InChIKey
CGXGAKBPJMRNNP-CYVLTUHYSA-N
Canonical SMILES
C#CCN3c1ccc(cc1SC3(=NC(=O)c2cc(Cl)sc2Cl))S(N)(=O)=O
Standard InChI
InChI=1S/C15H9Cl2N3O3S3/c1-2-5-20-10-4-3-8(26(18,22)23)6-11(10)24-15(20)19-14(21)9-7-12(16)25-13(9)17/h1,3-4,6-7H,5H2,(H2,18,22,23)/b19-15-
Stored Murcko scaffold
N([CH]c1cscc1)=C2Sc3ccccc3N2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
154.75 Ų
CDK 2.12 · 2026-08-19
Molecular weight
446.355 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.776
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 · 22402520