Structure of molecule 11258

Molecule card · MolClass #11258

1913234

1913234: 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
11258
InChIKey
SMQNSIZHFWMJTC-XSFVSMFZSA-N
Canonical SMILES
O=C2C(=Cc1ccc(cc1)Br)C(=NN2c3ccc(cc3)[N+](=O)[O-])c4ccccc4
Standard InChI
InChI=1S/C22H14BrN3O3/c23-17-8-6-15(7-9-17)14-20-21(16-4-2-1-3-5-16)24-25(22(20)27)18-10-12-19(13-11-18)26(28)29/h1-14H/b20-14+
Stored Murcko scaffold
N1=C(c2ccccc2)C(=Cc3ccccc3)[CH]N1c4ccccc4

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
3
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
75.81 Ų
CDK 2.12 · 2026-08-19
Molecular weight
448.269 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.195
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.

  • Chembank Cell Cycle Inhibitor Screen

    Dataset #10 · 1913234