Structure of molecule 30437

Molecule card · MolClass #30437

26730819

26730819: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
26730819Antifungal Pump Inhibitors · compound_name
RF 04102Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
30437
InChIKey
YYWZGBCBOAQZIN-ONEGZZNKSA-N
Canonical SMILES
Cc2noc(C=Cc1nn(C)cc1Cl)c2[N+](=O)[O-]
Standard InChI
InChI=1S/C10H9ClN4O3/c1-6-10(15(16)17)9(18-13-6)4-3-8-7(11)5-14(2)12-8/h3-5H,1-2H3/b4-3+
Stored Murcko scaffold
n1oc(cc1)C=Cc2n[nH]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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
86.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
268.657 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.437
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 · 26730819

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · RF 04102