Molecule card · MolClass #13394

1919864

1919864: 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: 13394
InChIKey: RVLRAVPRXNIHSJ-SZLWHGHRSA-N
Canonical SMILES: Oc3ccc(cc3(C=Nc2ccc(C=Cc1ccccc1)cc2))[N+](=O)[O-]
Standard InChI: InChI=1S/C21H16N2O3/c24-21-13-12-20(23(25)26)14-18(21)15-22-19-10-8-17(9-11-19)7-6-16-4-2-1-3-5-16/h1-15,24H/b7-6+,22-15+
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccc(cc2)C=Cc3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.281; 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 · 1919864