Molecule card · MolClass #11307
1913246
1913246: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 11307
- InChIKey
- RXAURTPZTJUKSI-UHFFFAOYSA-N
- Canonical SMILES
- O=C4c1ccccc1C(=O)N4(CNc2ccc3ccccc3(c2))
- Standard InChI
- InChI=1S/C19H14N2O2/c22-18-16-7-3-4-8-17(16)19(23)21(18)12-20-15-10-9-13-5-1-2-6-14(13)11-15/h1-11,20H,12H2
- Stored Murcko scaffold
- c1ccc2cc(ccc2c1)NCn3cc4ccccc4c3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.995
- 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 · 1913246
Xenopus Actin Polymerization
Dataset #12 · 1913246