Molecule card · MolClass #9167
9-C7
9-C7: 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
- 9-C7Blood Brain Barrier · compound_name
- MolClass ID
- 9167
- InChIKey
- QLRYUDMLENPYFS-UHFFFAOYSA-N
- Canonical SMILES
- NCCn2ncc1cc(c(cc12)Cl)Cl
- Standard InChI
- InChI=1S/C9H9Cl2N3/c10-7-3-6-5-13-14(2-1-12)9(6)4-8(7)11/h3-5H,1-2,12H2
- Stored Murcko scaffold
- n1cc2ccccc2[nH]1
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.094 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.241
- 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.
Blood Brain Barrier
Dataset #7 · 9-C7