Structure of molecule 27077

Molecule card · MolClass #27077

24789006

24789006: 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
24789006Antifungal Pump Inhibitors · compound_name
24789006Mitochondrial Fusion · compound_name
MolClass ID
27077
InChIKey
WUJITXWOZCBJNK-UHFFFAOYSA-N
Canonical SMILES
CC=2C(c1ccc(F)cc1)=[N+]([O-])C(C)(C)[N+]=2([O-])
Standard InChI
InChI=1S/C12H13FN2O2/c1-8-11(9-4-6-10(13)7-5-9)15(17)12(2,3)14(8)16/h4-7H,1-3H3
Stored Murcko scaffold
c1ccc(cc1)C=2C=[NH+]C[NH+]2

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
52.14 Ų
CDK 2.12 · 2026-08-19
Molecular weight
236.243 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.283
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 · 24789006

  • Mitochondrial Fusion

    Dataset #19 · 24789006