Molecule card · MolClass #24459
8005-1521
8005-1521: 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
- 8005-1521Compound aggregation · compound_name
- MolClass ID
- 24459
- InChIKey
- SWNSOBWYZDWQNJ-IFRROFPPSA-N
- Canonical SMILES
- O=C(CNc1c(cc(cc1Br)Cl)Br)NN=Cc2ccccc2(O)
- Standard InChI
- InChI=1S/C15H12Br2ClN3O2/c16-11-5-10(18)6-12(17)15(11)19-8-14(23)21-20-7-9-3-1-2-4-13(9)22/h1-7,19,22H,8H2,(H,21,23)/b20-7+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]CNc2ccccc2
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.
- 1917983#13101
- 1918098#13117
- 1920429#13497
- Cc1ccccc1NCC(=O)NN=Cc1cc(Br)c(O)c(Br)c1#152289
- Cc1ccccc1NCC(=O)NN=Cc1ccc(Cl)cc1#152293
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 461.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.219
- 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 · 8005-1521