Molecule card · MolClass #13438
1920019
1920019: 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
- 13438
- InChIKey
- LBLCWLNCZPCPGG-AATRIKPKSA-N
- Canonical SMILES
- CC2CC(O)C(C(=O)O)C(C=Cc1cccc(c1)Br)N2
- Standard InChI
- InChI=1S/C15H12BrNO3/c1-9-7-13(18)14(15(19)20)12(17-9)6-5-10-3-2-4-11(16)8-10/h2-8H,1H3,(H,17,18)(H,19,20)/b6-5+
- Stored Murcko scaffold
- n1ccccc1C=Cc2ccccc2
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.
- LOPAC 01229#1089
- SIB 1893#2076
- 26664822#34737
- 22408783#50005
- PD 00103#81112
- N#CC(=Cc1ccc(C(F)(F)F)cc1)c1ccccn1#151815
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.165 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.933
- 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 · 1920019