Structure of molecule 28053

Molecule card · MolClass #28053

22414262

22414262: 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
22414262Antifungal Pump Inhibitors · compound_name
22414262Mitochondrial Fusion · compound_name
MolClass ID
28053
InChIKey
AATIQNBQNYEYTA-UHFFFAOYSA-N
Canonical SMILES
CN2C(=O)NC(Nc1ccc(F)cc1)=C(C2(=O))[N+](=O)[O-]
Standard InChI
InChI=1S/C11H9FN4O4/c1-15-10(17)8(16(19)20)9(14-11(15)18)13-7-4-2-6(12)3-5-7/h2-5,13H,1H3,(H,14,18)
Stored Murcko scaffold
[N]1[CH]C=C(N[CH]1)Nc2ccccc2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
104.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
280.212 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.065
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 · 22414262

  • Mitochondrial Fusion

    Dataset #19 · 22414262