Molecule card · MolClass #24482
K088-0918
K088-0918: 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
- K088-0918Compound aggregation · compound_name
- MolClass ID
- 24482
- InChIKey
- RHMUBPKLMTXGCI-ZROIWOOFSA-N
- Canonical SMILES
- O=C2OC(=NC2(=Cc1cccc(c1)Br))c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C16H9BrClNO2/c17-12-3-1-2-10(8-12)9-14-16(20)21-15(19-14)11-4-6-13(18)7-5-11/h1-9H/b14-9-
- Stored Murcko scaffold
- N=1C([CH]OC1c2ccccc2)=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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.605 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.198
- 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 · K088-0918