Molecule card · MolClass #12996

1616278

1616278: 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: 12996
InChIKey: HXQRIHGYIOARQJ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c3cc4C(=O)c2ccccc2c4(nn3)
Standard InChI: InChI=1S/C18H12N2O2/c1-22-12-8-6-11(7-9-12)16-10-15-17(20-19-16)13-4-2-3-5-14(13)18(15)21/h2-10H,1H3
Stored Murcko scaffold: n1nc-2c(cc1-c3ccccc3)[CH]c4ccccc42

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.

1618454#12455
14729228#47742

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 288.301 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.445; 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 · 1616278