Structure of molecule 16057

Molecule card · MolClass #16057

1926697

1926697: 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

MolClass ID
16057
InChIKey
ZRJYUWUPXPVMMA-CXUHLZMHSA-N
Canonical SMILES
CC(=NO)C2(C)(N(O)C(C)(C)C(c1ccc(cc1)Br)=[N+]2([O-]))
Standard InChI
InChI=1S/C14H18BrN3O3/c1-9(16-19)14(4)17(20)12(13(2,3)18(14)21)10-5-7-11(15)8-6-10/h5-8,19,21H,1-4H3/b16-9+
Stored Murcko scaffold
c1ccc(cc1)C2=[NH+]CNC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
82.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
356.215 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.73
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 1926697