Molecule card · MolClass #9263
BRL52580
BRL52580: 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
- BRL52580Blood Brain Barrier · compound_name
- MolClass ID
- 9263
- InChIKey
- ATTHVGBIVYJECI-OAQYLSRUSA-N
- Canonical SMILES
- O=C(Cc1ccc(c(c1)Cl)Cl)N4CCc2ccccc2C4(CN3CCCC3)
- Standard InChI
- InChI=1S/C22H24Cl2N2O/c23-19-8-7-16(13-20(19)24)14-22(27)26-12-9-17-5-1-2-6-18(17)21(26)15-25-10-3-4-11-25/h1-2,5-8,13,21H,3-4,9-12,14-15H2/t21-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)C[CH]N2CCc3ccccc3C2CN4CCCC4
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
- 23.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.247
- 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 · BRL52580