Molecule card · MolClass #24746
5782-0033
5782-0033: 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
- Imported compound names
- 5782-0033Compound aggregation · compound_name
- MolClass ID
- 24746
- InChIKey
- PUZOFRLCUPRPNT-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c1ccccc1C(=O)N3(CNc2ccc(cc2)Br)
- Standard InChI
- InChI=1S/C15H11BrN2O2/c16-10-5-7-11(8-6-10)17-9-18-14(19)12-3-1-2-4-13(12)15(18)20/h1-8,17H,9H2
- Stored Murcko scaffold
- c1ccc(cc1)NCn2cc3ccccc3c2
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.
- 1913243#11271
- 1913248#11274
- 1228614#11390
- CCOc1ccccc1NCn1c(=O)c2ccccc2c1=O#153580
- Clc1cccc(NCn2c(=O)c3ccccc3c2=O)c1#154698
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
- 331.164 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.527
- 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.
Compound aggregation
Dataset #16 · 5782-0033