Molecule card · MolClass #13458

1920188

1920188: 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: 13458
InChIKey: QRKIUBSMAGPZQZ-HMMYKYKNSA-N
Canonical SMILES: COc2ccc3C(=CNc1ccccc1)C(=O)N(C(=O)c3(c2))c4ccccc4(OC)
Standard InChI: InChI=1S/C24H20N2O4/c1-29-17-12-13-18-19(14-17)23(27)26(21-10-6-7-11-22(21)30-2)24(28)20(18)15-25-16-8-4-3-5-9-16/h3-15,25H,1-2H3/b20-15+
Stored Murcko scaffold: c1ccc(cc1)NC=C2[CH]N([CH]c3ccccc32)c4ccccc4

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: 4; 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: 67.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.244; 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 · 1920188