Molecule card · MolClass #13256

1914769

1914769: 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: 13256
InChIKey: YDXOIIKHCHXREZ-YXHOTNNGSA-N
Canonical SMILES: O=[N+]([O-])c4ccccc4(C=Nc1cccc2c(cccc12)N=Cc3ccccc3[N+](=O)[O-])
Standard InChI: InChI=1S/C24H16N4O4/c29-27(30)23-13-3-1-7-17(23)15-25-21-11-5-10-20-19(21)9-6-12-22(20)26-16-18-8-2-4-14-24(18)28(31)32/h1-16H/b25-15-,26-16-
Stored Murcko scaffold: N(=Cc1ccccc1)c2cccc3c(N=Cc4ccccc4)cccc23

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.

1914722#12616
1919297#13324

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 111 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.058; 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.

Xenopus Actin Polymerization
Dataset #12 · 1914769