Molecule card · MolClass #9350
23
23: 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
- 23Blood Brain Barrier · compound_name
- MolClass ID
- 9350
- InChIKey
- QADMIGZGYXBVBI-UHFFFAOYSA-M
- Canonical SMILES
- CC1C[N+][O+]C(C(N)CC(C)C(C)(C)N(C(C)(C)C)C(C)(N)N)C1([O-])
- Standard InChI
- InChI=1S/C18H37N5O2/c1-11-10-22-25-15(14(11)24)13(19)9-12(2)17(6,7)23(16(3,4)5)18(8,20)21/h10,12-13,22,24H,9,19-21H2,1-8H3/q+2/p-1
- Stored Murcko scaffold
- C=1C=C[NH2+][OH+]C1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.527 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.518
- 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 · 23