Structure of molecule 30269

Molecule card · MolClass #30269

24809983

24809983: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24809983Antifungal Pump Inhibitors · compound_name
24809983Mitochondrial Fusion · compound_name
MolClass ID
30269
InChIKey
URYUENZEZLNCAB-MNDPQUGUSA-N
Canonical SMILES
CC(C)=NN=C(c1ccc(cc1)[N+](=O)[O-])C34(CN2CN(CN(C2)C3)C4)
Standard InChI
InChI=1S/C17H22N6O2/c1-13(2)18-19-16(14-3-5-15(6-4-14)23(24)25)17-7-20-10-21(8-17)12-22(9-17)11-20/h3-6H,7-12H2,1-2H3/b19-16-
Stored Murcko scaffold
c1ccc(cc1)[CH]C23CN4CN(CN(C4)C2)C3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
77.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.396 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.094
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 · 24809983

  • Mitochondrial Fusion

    Dataset #19 · 24809983