Molecule card · MolClass #17094

1922878

1922878: 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: 17094
InChIKey: KXJYBXUIIIFORF-VIZOYTHASA-N
Canonical SMILES: OC(=O)c1cc(ccc1(O))N=Cc2cc(ccc2(O))[N+](=O)[O-]
Standard InChI: InChI=1S/C14H10N2O6/c17-12-4-2-10(16(21)22)5-8(12)7-15-9-1-3-13(18)11(6-9)14(19)20/h1-7,17-18H,(H,19,20)/b15-7+
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

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.24 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.046; 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.

Auto-fluorescence Prediction
Dataset #13 · 1922878