Molecule card · MolClass #9091
L-663581
L-663581: 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
- L-663581Blood Brain Barrier · compound_name
- MolClass ID
- 9091
- InChIKey
- SEWXZWMBVGJJPG-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1nc(no1)c2ncn3c4cccc(c4(C(=O)N(C)Cc23))Cl
- Standard InChI
- InChI=1S/C17H16ClN5O2/c1-9(2)16-20-15(21-25-16)14-12-7-22(3)17(24)13-10(18)5-4-6-11(13)23(12)8-19-14/h4-6,8-9H,7H2,1-3H3
- Stored Murcko scaffold
- n1ocnc1-c2ncn3-c4ccccc4[CH][N]Cc23
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.
- 35#9086
- Bis-hydroxylated-L-663581#9254
- Mono-hydroxylated-L-663581#9255
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.795 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.305
- 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 · L-663581