Molecule card · MolClass #24479
C285-0027
C285-0027: 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
- C285-0027Compound aggregation · compound_name
- MolClass ID
- 24479
- InChIKey
- SGSDWTOGCIZTRW-LCYFTJDESA-N
- Canonical SMILES
- O=C3Nc1ccccc1C3(=CNc2ccc(cc2)Br)
- Standard InChI
- InChI=1S/C15H11BrN2O/c16-10-5-7-11(8-6-10)17-9-13-12-3-1-2-4-14(12)18-15(13)19/h1-9,17H,(H,18,19)/b13-9-
- Stored Murcko scaffold
- c1ccc(cc1)NC=C2[CH]Nc3ccccc23
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.
- C285-0046#24480
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.165 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.483
- 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 · C285-0027