Structure of molecule 28665

Molecule card · MolClass #28665

49818182

49818182: 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
49818182Antifungal Pump Inhibitors · compound_name
MolClass ID
28665
InChIKey
WNLBZIYWPPGDLD-UHFFFAOYSA-N
Canonical SMILES
COc1ccc3c(c1)[n+]([O-])n(CCC(N)=O)c3(C(=O)c2ccc(C)cc2)
Standard InChI
InChI=1S/C19H19N3O4/c1-12-3-5-13(6-4-12)19(24)18-15-8-7-14(26-2)11-16(15)22(25)21(18)10-9-17(20)23/h3-8,11H,9-10H2,1-2H3,(H2,20,23)
Stored Murcko scaffold
c1ccc(cc1)[CH]c2[nH][nH+]c3ccccc23

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
101.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
353.373 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.098
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 · 49818182