Molecule card · MolClass #13741

1913818

1913818: 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: 13741
InChIKey: WTQPPXFXTIWZPY-KGENOOAVSA-N
Canonical SMILES: O=C(Oc1ccc(cc1)C=NNc2ccc(cc2)[N+](=O)[O-])c3ccccc3
Standard InChI: InChI=1S/C20H15N3O4/c24-20(16-4-2-1-3-5-16)27-19-12-6-15(7-13-19)14-21-22-17-8-10-18(11-9-17)23(25)26/h1-14,22H/b21-14+
Stored Murcko scaffold: N(=Cc1ccc(O[CH]c2ccccc2)cc1)Nc3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.599; 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 · 1913818