Molecule card · MolClass #11293

1913287

1913287: 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: 11293
InChIKey: MYAGSXBNXBWFHH-HYARGMPZSA-N
Canonical SMILES: CC(=NNC(=O)COc1ccc2ccccc2(c1))c3ccc(cc3)Cl
Standard InChI: InChI=1S/C20H17ClN2O2/c1-14(15-6-9-18(21)10-7-15)22-23-20(24)13-25-19-11-8-16-4-2-3-5-17(16)12-19/h2-12H,13H2,1H3,(H,23,24)/b22-14+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]COc2ccc3ccccc3c2

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.

1913289#11295
1913303#11308
Brc1ccccc1C=NNC(=O)COc1ccc2ccccc2c1#152315

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.815 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.708; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913287