Molecule card · MolClass #2231
IRBESARTAN
IRBESARTAN: 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
- IRBESARTANCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2231
- InChIKey
- Not recorded
- Canonical SMILES
- CCCCC5=NC1(CCCC1)C(=O)N5(Cc2ccc(cc2)c4ccccc4(c3nnn[nH]3))
- Standard InChI
- null
- Stored Murcko scaffold
- n1n[nH]c(n1)-c2ccccc2-c3ccc(cc3)CN4C=NC5([CH]4)CCCC5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.53 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.947
- 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.
Compound accumulation in C. elegans
Dataset #4 · -6.71865582372621