Molecule card · MolClass #11264

1913210

1913210: 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: 11264
InChIKey: IMXJIBCYHQNBOP-XNTDXEJSSA-N
Canonical SMILES: COc1ccc(cc1)N=Cc2cccc(c2)[N+](=O)[O-]
Standard InChI: InChI=1S/C14H12N2O3/c1-19-14-7-5-12(6-8-14)15-10-11-3-2-4-13(9-11)16(17)18/h2-10H,1H3/b15-10+
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccccc2

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.

29743-15-5#3633
NOCAS_M182#4302
26227-73-6#6483
29743-15-5#7815
24140-30-5#8089
26227-73-6#8470
1913227#11267
1913208#11268
1913228#11270
1913209#11291
1913206#11299
1913353#11357
1913214#11360
1913147#12442
1913760#12502
1913765#12506
1914814#12628
1917288#12972
1918933#13275
1919111#13297

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 64.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 256.257 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.322; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913210