Molecule card · MolClass #9094
Temelastine
Temelastine: 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
- TemelastineBlood Brain Barrier · compound_name
- MolClass ID
- 9094
- InChIKey
- Not recorded
- Canonical SMILES
- CC1CCC(CN1)CC3CNC(NCCCCC2NCC(CC2(C))Br)NC3(=O)
- Standard InChI
- null
- Stored Murcko scaffold
- n1cccc(c1)Cc2cnc(nc2)NCCCCc3ncccc3
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.
- Icotidine#9085
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.738
- 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 · Temelastine