Molecule card · MolClass #13120

1918133

1918133: 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: 13120
InChIKey: VUNOJNFMLGWPAX-XKZIYDEJSA-N
Canonical SMILES: COc3ccc(C=NNC(=O)c1cc2ccccc2(cc1(OC)))cc3(OC)
Standard InChI: InChI=1S/C21H20N2O4/c1-25-18-9-8-14(10-20(18)27-3)13-22-23-21(24)17-11-15-6-4-5-7-16(15)12-19(17)26-2/h4-13H,1-3H3,(H,23,24)/b22-13-
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]c2ccc3ccccc3c2

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.

1913820#12511
1918455#13170

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.869; 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 · 1918133