Molecule card · MolClass #9319
SB205563
SB205563: 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
- SB205563Blood Brain Barrier · compound_name
- MolClass ID
- 9319
- InChIKey
- SPNVIEKNVFWGMT-HZPDHXFCSA-N
- Canonical SMILES
- OCCN2CCN(C(=O)Cc1ccc(c(c1)Cl)Cl)C(C2)CN3CCC(O)C3
- Standard InChI
- InChI=1S/C19H27Cl2N3O3/c20-17-2-1-14(9-18(17)21)10-19(27)24-6-5-22(7-8-25)11-15(24)12-23-4-3-16(26)13-23/h1-2,9,15-16,25-26H,3-8,10-13H2/t15-,16-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)C[CH]N2CCNCC2CN3CCCC3
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.
- Sankyo#9313
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.11
- 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 · SB205563