Molecule card · MolClass #9268
BRL53087
BRL53087: 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
- BRL53087Blood Brain Barrier · compound_name
- MolClass ID
- 9268
- InChIKey
- DCFFMOYFRXJGII-MRXNPFEDSA-N
- Canonical SMILES
- CC3(C)(CCN(C(=O)Cc1ccc(c(c1)Cl)Cl)C(CN2CCCC2)C3)
- Standard InChI
- InChI=1S/C20H28Cl2N2O/c1-20(2)7-10-24(16(13-20)14-23-8-3-4-9-23)19(25)12-15-5-6-17(21)18(22)11-15/h5-6,11,16H,3-4,7-10,12-14H2,1-2H3/t16-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)C[CH]N2CCCCC2CN3CCCC3
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.
- LOPAC 01227#1059
- BRL52537#9262
- BRL52656#9264
- Cl.Clc1ccc(CC(=O)N2CCCCC2CN2CCCC2)cc1Cl#154079
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
- 383.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.184
- 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 · BRL53087