Structure of molecule 33203

Molecule card · MolClass #33203

22409805

22409805: 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
22409805Antifungal Pump Inhibitors · compound_name
MolClass ID
33203
InChIKey
YRHRWAXUURGJAK-UHFFFAOYSA-N
Canonical SMILES
Cc2nn3c1ccccc1c(nc3(c2(C=C(C#N)C#N)))N4CCOCC4
Standard InChI
InChI=1S/C19H16N6O/c1-13-16(10-14(11-20)12-21)19-22-18(24-6-8-26-9-7-24)15-4-2-3-5-17(15)25(19)23-13/h2-5,10H,6-9H2,1H3
Stored Murcko scaffold
n1ccc2nc(c3ccccc3n12)N4CCOCC4

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
90.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
344.371 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.286
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 · 22409805