Structure of molecule 30331

Molecule card · MolClass #30331

49681799

49681799: 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
49681799Antifungal Pump Inhibitors · compound_name
MolClass ID
30331
InChIKey
LSNWBKACGXCGAJ-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)OC(C)OC=3c1ccccc1S(=O)(=O)N(C)C=3(C(=O)Nc2ccccn2)
Standard InChI
InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24)
Stored Murcko scaffold
n1ccccc1N[CH]C2=Cc3ccccc3SN2

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
132.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
447.464 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.882
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 · 49681799