Molecule card · MolClass #9134
Y-G16
Y-G16: 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
- Y-G16Blood Brain Barrier · compound_name24959Blood Brain Barrier · compound_name
- MolClass ID
- 9134
- InChIKey
- TWZOYAWHWDRMEZ-UHFFFAOYSA-N
- Canonical SMILES
- NCCc1nccs1
- Standard InChI
- InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2
- Stored Murcko scaffold
- n1cscc1
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
- 67.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 128.197 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.492
- 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 · 24959
Blood Brain Barrier
Dataset #7 · Y-G16