Molecule card · MolClass #13036

1917595

1917595: 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: 13036
InChIKey: MDERWWDLJWAWNN-UHFFFAOYSA-N
Canonical SMILES: CC3=NNC(=O)C3(=NNc1cccc(c1)C(=O)Nc2ccccc2)
Standard InChI: InChI=1S/C17H15N5O2/c1-11-15(17(24)22-19-11)21-20-14-9-5-6-12(10-14)16(23)18-13-7-3-2-4-8-13/h2-10,20H,1H3,(H,18,23)(H,21,22,24)
Stored Murcko scaffold: N1=CC(=NNc2cccc([CH]Nc3ccccc3)c2)[CH]N1

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.

1917567#13032

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 321.334 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.421; 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 · 1917595