Structure of molecule 34940

Molecule card · MolClass #34940

22401228

22401228: 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
22401228Antifungal Pump Inhibitors · compound_name
MolClass ID
34940
InChIKey
PBDMGERAAPHJJC-UHFFFAOYSA-N
Canonical SMILES
CN(C)CCNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N2CCN(CC2)c3ccc(F)cc3
Standard InChI
InChI=1S/C20H26FN5O4S/c1-23(2)10-9-22-31(29,30)18-7-8-19(20(15-18)26(27)28)25-13-11-24(12-14-25)17-5-3-16(21)4-6-17/h3-8,15,22H,9-14H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)N2CCN(c3ccccc3)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
6
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
107.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
451.517 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.037
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 · 22401228