Molecule card · MolClass #13313

1919209

1919209: 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: 13313
InChIKey: OCAQELXRSPEABM-MDWZMJQESA-N
Canonical SMILES: O=C(ON=Cc1ccc(o1)[N+](=O)[O-])c2ccccc2
Standard InChI: InChI=1S/C12H8N2O5/c15-12(9-4-2-1-3-5-9)19-13-8-10-6-7-11(18-10)14(16)17/h1-8H/b13-8+
Stored Murcko scaffold: N(O[CH]c1ccccc1)=Cc2occc2

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.

No other molecules currently have this stored 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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 260.203 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.499; 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.

Xenopus Actin Polymerization
Dataset #12 · 1919209