Molecule card · MolClass #9166
9-C17
9-C17: 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
- 9-C17Blood Brain Barrier · compound_name
- MolClass ID
- 9166
- InChIKey
- KFFBDUUIJZXEMY-UHFFFAOYSA-N
- Canonical SMILES
- CCc1cccc(c1)N=C(C)Nc2cccc(CC)c2
- Standard InChI
- InChI=1S/C18H22N2/c1-4-15-8-6-10-17(12-15)19-14(3)20-18-11-7-9-16(5-2)13-18/h6-13H,4-5H2,1-3H3,(H,19,20)
- Stored Murcko scaffold
- c1ccc(cc1)[NH]=CNc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.085
- 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 · 9-C17