Molecule card · MolClass #11349

1913336

1913336: 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: 11349
InChIKey: SKHRVWGOMGUZNC-NTEUORMPSA-N
Canonical SMILES: CC(C)(C)c1ccc(cc1)OC(=O)C=Cc2ccccc2
Standard InChI: InChI=1S/C19H20O2/c1-19(2,3)16-10-12-17(13-11-16)21-18(20)14-9-15-7-5-4-6-8-15/h4-14H,1-3H3/b14-9+
Stored Murcko scaffold: O([CH]C=Cc1ccccc1)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.

1913320#11336
1913338#11351
1913340#11352
17415432#50911

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.73; 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 · 1913336