Molecule card · MolClass #9162
38480
38480: 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
- 38480Blood Brain Barrier · compound_name
- MolClass ID
- 9162
- InChIKey
- RDVNYGJBCMUDNE-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCC(CN1)CC3=CNC(NCCSCc2ccc(CN(C)C)o2)=NC3
- Standard InChI
- InChI=1S/C21H29N5OS/c1-16-4-5-17(11-23-16)10-18-12-24-21(25-13-18)22-8-9-28-15-20-7-6-19(27-20)14-26(2)3/h4-7,11-12H,8-10,13-15H2,1-3H3,(H2,22,24,25)
- Stored Murcko scaffold
- n1cccc(c1)CC2=CNC(=NC2)NCCSCc3occc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.555 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.688
- 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 · 38480