Molecule card · MolClass #9313
Sankyo
Sankyo: 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
- SankyoBlood Brain Barrier · compound_name
- MolClass ID
- 9313
- InChIKey
- YKLOEMVVJJXXQV-OAHLLOKOSA-N
- Canonical SMILES
- CN2CCN(C(=O)Cc1ccc(c(c1)Cl)Cl)C(C2)CN3CCCC3
- Standard InChI
- InChI=1S/C18H25Cl2N3O/c1-21-8-9-23(15(12-21)13-22-6-2-3-7-22)18(24)11-14-4-5-16(19)17(20)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/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.
- SB205563#9319
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 26.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.849
- 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 · Sankyo