Structure of molecule 11319

Molecule card · MolClass #11319

1913311

1913311: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
11319
InChIKey
JCHAQFYARVCIMM-UDWIEESQSA-N
Canonical SMILES
CN(C)c1ccc(cc1)C=NNC(=O)CNC(=O)c2ccccc2
Standard InChI
InChI=1S/C18H20N4O2/c1-22(2)16-10-8-14(9-11-16)12-20-21-17(23)13-19-18(24)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,19,24)(H,21,23)/b20-12+
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]CN[CH]c2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
73.8 Ų
CDK 2.12 · 2026-08-19
Molecular weight
324.378 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.239
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.

  • Chembank Cell Cycle Inhibitor Screen

    Dataset #10 · 1913311

  • Xenopus Actin Polymerization

    Dataset #12 · 1913311