Molecule card · MolClass #9160
30
30: 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
- 30Blood Brain Barrier · compound_name
- MolClass ID
- 9160
- InChIKey
- VIASCVHAGATDQI-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN(CC1)Cc2cccc(c2)OCCCNc3nc4ccccc4(o3)
- Standard InChI
- InChI=1S/C22H27N3O2/c1-4-13-25(14-5-1)17-18-8-6-9-19(16-18)26-15-7-12-23-22-24-20-10-2-3-11-21(20)27-22/h2-3,6,8-11,16H,1,4-5,7,12-15,17H2,(H,23,24)
- Stored Murcko scaffold
- n1c(oc2ccccc12)NCCCOc3cccc(c3)CN4CCCCC4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.803
- 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 · 30