Molecule card · MolClass #13046

1917648

1917648: 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: 13046
InChIKey: QEXFBTWEHWPJHE-SRZZPIQSSA-N
Canonical SMILES: c1ccc(cc1)C=NNc4ncnc3c4(cnn3(c2ccccc2))
Standard InChI: InChI=1S/C18H14N6/c1-3-7-14(8-4-1)11-21-23-17-16-12-22-24(18(16)20-13-19-17)15-9-5-2-6-10-15/h1-13H,(H,19,20,23)/b21-11+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2ncnc3c2cnn3-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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.363; 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 · 1917648