Structure of molecule 26794

Molecule card · MolClass #26794

26659211

26659211: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
26659211Antifungal Pump Inhibitors · compound_name
MolClass ID
26794
InChIKey
SNOXHUUUATZTNV-UHFFFAOYSA-N
Canonical SMILES
CCOCCCn3cnc2c[n+](CC(=O)c1ccc(cc1)Cl)cc(c23)Br
Standard InChI
InChI=1S/C19H20BrClN3O2/c1-2-26-9-3-8-24-13-22-17-11-23(10-16(20)19(17)24)12-18(25)14-4-6-15(21)7-5-14/h4-7,10-11,13H,2-3,8-9,12H2,1H3/q+1
Stored Murcko scaffold
n1c[nH]c2cc[n+](cc12)C[CH]c3ccccc3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
437.738 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.201
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 · 26659211