Molecule card · MolClass #1593
Lisinopril
Lisinopril: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- LisinoprilFlucanozole Synergizer · compound_name103378026Liver Toxcicity · compound_name
- MolClass ID
- 1593
- InChIKey
- RLAWWYSOJDYHDC-BZSNNMDCSA-N
- Canonical SMILES
- NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N2CCCC2(C(=O)O)
- Standard InChI
- InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)CCCNC[CH]N2CCCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 132.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.925
- 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.
Flucanozole Synergizer
Dataset #3 · Lisinopril
Ames Categorization
Dataset #6 · 76547-98-3
Liver Toxcicity
Dataset #17 · 103378026