Molecule card · MolClass #24454

8004-4089

8004-4089: 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

Imported compound names: 8004-4089Compound aggregation · compound_name
MolClass ID: 24454
InChIKey: UAXMRHVONHERTJ-OVCLIPMQSA-N
Canonical SMILES: Oc2ccc(cc2(N=Cc1cccc(c1)[N+](=O)[O-]))Cl
Standard InChI: InChI=1S/C13H9ClN2O3/c14-10-4-5-13(17)12(7-10)15-8-9-2-1-3-11(6-9)16(18)19/h1-8,17H/b15-8+
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
1913210#11264
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

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.676 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.484; 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.

Compound aggregation
Dataset #16 · 8004-4089