Molecule card · MolClass #9155
24
24: 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
- 24Blood Brain Barrier · compound_name
- MolClass ID
- 9155
- InChIKey
- FAXLXLJWHQJMPK-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NCCCOc1cccc(c1)CN2CCCCC2
- Standard InChI
- InChI=1S/C17H26N2O2/c1-15(20)18-9-6-12-21-17-8-5-7-16(13-17)14-19-10-3-2-4-11-19/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H,18,20)
- Stored Murcko scaffold
- c1ccc(cc1)CN2CCCCC2
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.
- 93793-83-0#4750
- 26#9157
- 2845758#10332
- 7977005#32350
- 24802579#32568
- 4256625#33463
- 24789634#42034
- 24809802#48269
- OC(=O)CSCC(=O)NC1CCN(CC1)Cc1ccccc1#154685
- CC(C)(C)NC(=S)NC1CCN(CC1)Cc1ccccc1#154995
- N#CC(N1CCCCC1)c1ccccc1#155010
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.898
- 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 · 24