Molecule card · MolClass #9348
7-K08
7-K08: 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
- 7-K08Blood Brain Barrier · compound_name
- MolClass ID
- 9348
- InChIKey
- XSQCKDORBNQRDB-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CCCN3(CCCCN1CCN(CC1)C2CC(CC(N2)Cl)C(F)(F)F)
- Standard InChI
- InChI=1S/C18H24ClF3N4O/c19-15-12-14(18(20,21)22)13-16(23-15)25-10-8-24(9-11-25)5-1-2-6-26-7-3-4-17(26)27/h12-13H,1-11H2
- Stored Murcko scaffold
- n1ccccc1N2CCN(CC2)CCCCN3[CH]CCC3
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.
- Org13011#9283
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.858 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.695
- 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 · 7-K08