Molecule card · MolClass #9317
SB204459
SB204459: 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
- SB204459Blood Brain Barrier · compound_name
- MolClass ID
- 9317
- InChIKey
- MWBCFEIPAGCOES-RHSMWYFYSA-N
- Canonical SMILES
- OC1CCN(C1)CC3c4nccn4(CCN3(C(=O)Cc2ccc(c(c2)Cl)Cl))
- Standard InChI
- InChI=1S/C19H22Cl2N4O2/c20-15-2-1-13(9-16(15)21)10-18(27)25-8-7-24-6-4-22-19(24)17(25)12-23-5-3-14(26)11-23/h1-2,4,6,9,14,17,26H,3,5,7-8,10-12H2/t14-,17-/m1/s1
- Stored Murcko scaffold
- n1ccn2c1C(N([CH]Cc3ccccc3)CC2)CN4CCCC4
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.
- SB201708#9314
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.524
- 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 · SB204459