Molecule card · MolClass #9150
18
18: 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
- 18Blood Brain Barrier · compound_name
- MolClass ID
- 9150
- InChIKey
- BVPYPYSWYGKYAG-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1cccc(c1)c2csc(N=C(N)N)n2
- Standard InChI
- InChI=1S/C12H13N5OS/c1-7(18)15-9-4-2-3-8(5-9)10-6-19-12(16-10)17-11(13)14/h2-6H,1H3,(H,15,18)(H4,13,14,16,17)
- Stored Murcko scaffold
- n1cscc1-c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.661
- 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 · 18