Molecule card · MolClass #23249
4927
4927: 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
- 23249
- InChIKey
- ZIILQHVFVJLRAB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)n2cc(cn2)Br
- Standard InChI
- InChI=1S/C11H9BrN2O/c1-8-2-4-9(5-3-8)11(15)14-7-10(12)6-13-14/h2-7H,1H3
- Stored Murcko scaffold
- n1cccn1[CH]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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.106 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.266
- 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.
Thrombin Molecule Binding
Dataset #14 · 4927