Molecule card · MolClass #12647
1914888
1914888: 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
- 12647
- InChIKey
- YWTSPZWTJMVDBH-RGEXLXHISA-N
- Canonical SMILES
- OCCNC(=O)C(=Cc1ccc(o1)c2ccc(cc2)Br)NC(=O)c3ccccc3
- Standard InChI
- InChI=1S/C22H19BrN2O4/c23-17-8-6-15(7-9-17)20-11-10-18(29-20)14-19(22(28)24-12-13-26)25-21(27)16-4-2-1-3-5-16/h1-11,14,26H,12-13H2,(H,24,28)(H,25,27)/b19-14-
- Stored Murcko scaffold
- o1c(C=CN[CH]c2ccccc2)ccc1-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 455.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.49
- 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 · 1914888