Molecule card · MolClass #12913

1916739

1916739: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12913
InChIKey: IVAXOZBDCLFJFF-YDZHTSKRSA-N
Canonical SMILES: Oc4ccc1ccccc1c4(C=NNC(=O)c2cc3ccccc3(cc2(O)))
Standard InChI: InChI=1S/C22H16N2O3/c25-20-10-9-14-5-3-4-8-17(14)19(20)13-23-24-22(27)18-11-15-6-1-2-7-16(15)12-21(18)26/h1-13,25-26H,(H,24,27)/b23-13+
Stored Murcko scaffold: N(=Cc1cccc2ccccc12)N[CH]c3ccc4ccccc4c3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.414; 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 · 1916739