Structure of molecule 34695

Molecule card · MolClass #34695

24791991

24791991: 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
24791991Antifungal Pump Inhibitors · compound_name
MolClass ID
34695
InChIKey
RWZROUGAIMYXDL-GDNBJRDFSA-N
Canonical SMILES
N#CC(=Cc1ccc(o1)c2cc(cc(c2)C(=O)O)C(=O)O)c4nc3ccccc3s4
Standard InChI
InChI=1S/C22H12N2O5S/c23-11-15(20-24-17-3-1-2-4-19(17)30-20)10-16-5-6-18(29-16)12-7-13(21(25)26)9-14(8-12)22(27)28/h1-10H,(H,25,26)(H,27,28)/b15-10-
Stored Murcko scaffold
n1c(sc2ccccc12)C=Cc3oc(cc3)-c4ccccc4

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
152.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
416.408 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.3
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 · 24791991