Molecule card · MolClass #13152
1918392
1918392: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 13152
- InChIKey
- GWZBECWYBXRWNF-LDADJPATSA-N
- Canonical SMILES
- Oc1ccc(cc1)C=Nc3cccc2ccccc23
- Standard InChI
- InChI=1S/C17H13NO/c19-15-10-8-13(9-11-15)12-18-17-7-3-5-14-4-1-2-6-16(14)17/h1-12,19H/b18-12+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2cccc3ccccc23
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.
- 8004-2736#24452
- DSHS 00330#80938
- Cc1cc2ccccc2c(N=Cc2cc(Br)cc(Br)c2O)c1C#N#151793
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.293
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1918392