Molecule card · MolClass #1265
remikiren
remikiren: 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
- remikirenCaco2 Penetration · compound_name
- MolClass ID
- 1265
- InChIKey
- Not recorded
- Canonical SMILES
- CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CC3CCCCC3)C(O)C(O)C4CC4
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]cc1CC([CH]NC(CCC2CC2)CC3CCCCC3)N[CH]CCc4ccccc4
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.
- 126222-34-2#4931
- 126222-34-2#7740
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 18
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 169.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 630.841 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.206
- 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.
Caco2 Penetration
Dataset #2 · remikiren