Molecule card · MolClass #9120
Org30526
Org30526: 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
- Org30526Blood Brain Barrier · compound_name
- MolClass ID
- 9120
- InChIKey
- DQUCRGAOGUQHJQ-UONOGXRCSA-N
- Canonical SMILES
- c1ccc3c(c1)Oc2ccc(cc2C4CNCC34)Cl
- Standard InChI
- InChI=1S/C16H14ClNO/c17-10-5-6-16-12(7-10)14-9-18-8-13(14)11-3-1-2-4-15(11)19-16/h1-7,13-14,18H,8-9H2/t13-,14+/m0/s1
- Stored Murcko scaffold
- O1c2ccccc2C3CNCC3c4ccccc14
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.
- Org5222#9122
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.742 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.659
- 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 · Org30526