Molecule card · MolClass #24387
3331-3149
3331-3149: 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
- 3331-3149Compound aggregation · compound_name
- MolClass ID
- 24387
- InChIKey
- GTYLCWOHDGSQIQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C3Nc1ccc(cc1C3(=Nc2ccc(cc2)Cl))Br
- Standard InChI
- InChI=1S/C14H8BrClN2O/c15-8-1-6-12-11(7-8)13(14(19)18-12)17-10-4-2-9(16)3-5-10/h1-7H,(H,17,18,19)
- Stored Murcko scaffold
- N(c1ccccc1)=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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.583 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.663
- 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 · 3331-3149