Molecule card · MolClass #11308

1913303

1913303: 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: 11308
InChIKey: XKUNBXOSVVRDKN-RCCKNPSSSA-N
Canonical SMILES: CC(=NNC(=O)COc1ccc2ccccc2(c1))c3ccccc3
Standard InChI: InChI=1S/C20H18N2O2/c1-15(16-7-3-2-4-8-16)21-22-20(23)14-24-19-12-11-17-9-5-6-10-18(17)13-19/h2-13H,14H2,1H3,(H,22,23)/b21-15+
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.

1913287#11293
1913289#11295
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: 318.37 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.086; 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 · 1913303