Molecule card · MolClass #9124
RO19-4603
RO19-4603: 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
- RO19-4603Blood Brain Barrier · compound_name
- MolClass ID
- 9124
- InChIKey
- ZIGMMUKDYCABPW-UHFFFAOYSA-N
- Canonical SMILES
- CN1Cc3c(ncn3(c2ccsc2(C1(=O))))C(=O)OC(C)(C)C
- Standard InChI
- InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3
- Stored Murcko scaffold
- n1cc2n(c1)-c3ccsc3[CH][N]C2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.675
- 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 · RO19-4603