Molecule card · MolClass #9264
BRL52656
BRL52656: 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
- BRL52656Blood Brain Barrier · compound_name
- MolClass ID
- 9264
- InChIKey
- RFTWMVGLYKJUCZ-KRWDZBQOSA-N
- Canonical SMILES
- O=C(Cc1ccc(cc1)C(F)(F)F)N3CCCCC3(CN2CCCC2)
- Standard InChI
- InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2/t17-/m0/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
- BRL53087#9268
- 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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 23.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.004
- 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 · BRL52656