Molecule card · MolClass #9088
1-47
1-47: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 1-47Blood Brain Barrier · compound_nameY-G20Blood Brain Barrier · compound_name
- MolClass ID
- 9088
- InChIKey
- CSIVCTHRYRVJCI-UHFFFAOYSA-N
- Canonical SMILES
- NCCc1cn2ccccc2(n1)
- Standard InChI
- InChI=1S/C9H11N3/c10-5-4-8-7-12-6-2-1-3-9(12)11-8/h1-3,6-7H,4-5,10H2
- Stored Murcko scaffold
- n1ccn2ccccc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 161.204 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.501
- 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 · 1-47
Blood Brain Barrier
Dataset #7 · Y-G20