Molecule card · MolClass #13067

1917714

1917714: 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: 13067
InChIKey: QRMCWKAQTCQJPD-PXLXIMEGSA-N
Canonical SMILES: COc1ccc(cc1)C=NNC(=O)c2ccc(cc2)c3ccccc3
Standard InChI: InChI=1S/C21H18N2O2/c1-25-20-13-7-16(8-14-20)15-22-23-21(24)19-11-9-18(10-12-19)17-5-3-2-4-6-17/h2-15H,1H3,(H,23,24)/b22-15+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]c2ccc(cc2)-c3ccccc3

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.

1917699#13056

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.713; 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 · 1917714