Molecule card · MolClass #9161
4
4: 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
- 4Blood Brain Barrier · compound_name
- MolClass ID
- 9161
- InChIKey
- Not recorded
- Canonical SMILES
- CN(C)Cc4ccc(CSCCNC3NCC(Cc1ccc2ccccc2(c1))C(=O)N3)o4
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc(cnc1NCCSCc2occc2)Cc3ccc4ccccc4c3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.575 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.03
- 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 · 4