Molecule card · MolClass #9084
Lupitidine
Lupitidine: 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
- LupitidineBlood Brain Barrier · compound_name
- MolClass ID
- 9084
- InChIKey
- Not recorded
- Canonical SMILES
- CC1CCC(CN1)CC3CNC(NCCSCc2ccc(CN(C)C)o2)NC3(=O)
- Standard InChI
- null
- Stored Murcko scaffold
- n1cccc(c1)Cc2cnc(nc2)NCCSCc3occc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.56
- 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 · Lupitidine