Molecule card · MolClass #24483
3681-1190
3681-1190: 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
- 3681-1190Compound aggregation · compound_name
- MolClass ID
- 24483
- InChIKey
- OMLQLOPFHAOOJQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC(=O)C(=Cc2cc(ccc2(OCc1ccc(cc1)Cl))Br)C(=O)N3
- Standard InChI
- InChI=1S/C18H12BrClN2O4/c19-12-3-6-15(26-9-10-1-4-13(20)5-2-10)11(7-12)8-14-16(23)21-18(25)22-17(14)24/h1-8H,9H2,(H2,21,22,23,24,25)
- Stored Murcko scaffold
- O(c1ccccc1C=C2[CH]N[CH]N[CH]2)Cc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.656 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.737
- 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 · 3681-1190