Molecule card · MolClass #9340
1-48
1-48: 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
- 1-48Blood Brain Barrier · compound_name
- MolClass ID
- 9340
- InChIKey
- TVSOQPJYVFOMJD-UHFFFAOYSA-N
- Canonical SMILES
- CCCN(CCC)CCc1ccc(O)c2NC(=C)Cc12
- Standard InChI
- InChI=1S/C17H26N2O/c1-4-9-19(10-5-2)11-8-14-6-7-16(20)17-15(14)12-13(3)18-17/h6-7,18,20H,3-5,8-12H2,1-2H3
- Stored Murcko scaffold
- c1ccc2c(c1)N[CH]C2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.234
- 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 · 1-48