Molecule card · MolClass #9318
SB204484
SB204484: 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
- SB204484Blood Brain Barrier · compound_name
- MolClass ID
- 9318
- InChIKey
- GEMQOTQZNVHANG-MRXNPFEDSA-N
- Canonical SMILES
- O=C(Cc1ccc(c(c1)Cl)Cl)N3CCn4ncnc4(C3(CN2CCCC2))
- Standard InChI
- InChI=1S/C18H21Cl2N5O/c19-14-4-3-13(9-15(14)20)10-17(26)24-7-8-25-18(21-12-22-25)16(24)11-23-5-1-2-6-23/h3-4,9,12,16H,1-2,5-8,10-11H2/t16-/m1/s1
- Stored Murcko scaffold
- n1cnn2c1C(N([CH]Cc3ccccc3)CC2)CN4CCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.663
- 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 · SB204484