Molecule card · MolClass #9265
BRL52871
BRL52871: 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
- BRL52871Blood Brain Barrier · compound_name
- MolClass ID
- 9265
- InChIKey
- HTWGECPQHCRGFE-GOSISDBHSA-N
- Canonical SMILES
- O=C(Cc1ccc(c(c1)Cl)Cl)N4CCc2c(ccs2)C4(CN3CCCC3)
- Standard InChI
- InChI=1S/C20H22Cl2N2OS/c21-16-4-3-14(11-17(16)22)12-20(25)24-9-5-19-15(6-10-26-19)18(24)13-23-7-1-2-8-23/h3-4,6,10-11,18H,1-2,5,7-9,12-13H2/t18-/m1/s1
- Stored Murcko scaffold
- s1ccc2c1CCN([CH]Cc3ccccc3)C2CN4CCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.994
- 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 · BRL52871