Molecule card · MolClass #12774

1915620

1915620: 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: 12774
InChIKey: WWAZYCPGLHEUNA-RGVLZGJSSA-N
Canonical SMILES: Oc3ccccc3(C=NCCNC(=O)C2C(=O)Oc1ccccc1C2(O))
Standard InChI: InChI=1S/C19H16N2O5/c22-14-7-3-1-5-12(14)11-20-9-10-21-18(24)16-17(23)13-6-2-4-8-15(13)26-19(16)25/h1-8,11,22-23H,9-10H2,(H,21,24)/b20-11+
Stored Murcko scaffold: N(=Cc1ccccc1)CCN[CH]C=2[CH]Oc3ccccc3C2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.341 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.455; 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 · 1915620