Structure of molecule 34849

Molecule card · MolClass #34849

49732645

49732645: 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
49732645Antifungal Pump Inhibitors · compound_name
MolClass ID
34849
InChIKey
DAWNUFNFXJIWRX-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1S(=O)(=O)N2CCCC2)C(=O)N3CCN(CC3)c4ccccc4
Standard InChI
InChI=1S/C22H27N3O4S/c1-29-20-10-9-18(17-21(20)30(27,28)25-11-5-6-12-25)22(26)24-15-13-23(14-16-24)19-7-3-2-4-8-19/h2-4,7-10,17H,5-6,11-16H2,1H3
Stored Murcko scaffold
S(c1cccc(c1)[CH]N2CCN(c3ccccc3)CC2)N4CCCC4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
78.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
429.534 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.009
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 · 49732645