Molecule card · MolClass #25389
103197153
103197153: 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
- 103197153Liver Toxcicity · compound_name
- MolClass ID
- 25389
- InChIKey
- DQCKKXVULJGBQN-VCPZZJCDSA-N
- Canonical SMILES
- Oc1ccc2CC4N(CCC35(C(Oc1c23)C(=O)CCC45(O)))CC6CC6
- Standard InChI
- InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15?,18-,19-,20+/m0/s1
- Stored Murcko scaffold
- O1c2cccc3c2C45CCN(CC6CC6)C(C3)C5CC[CH]C14
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.
- LOPAC 00472#765
- LOPAC 00457#775
- Naltrexone hydrochloride dihydrate#1482
- naltrexone#9308
- 11957643#9441
- 11957640#9442
- 1163#14866
- 855608#35606
- Cl.Oc1ccc2CC3N(CCC45C(Oc1c24)C(=O)CCC35O)CC1CC1#153798
- Cl.COc1ccc2CC3N(CCC45C(Oc1c24)C(=O)CCC35O)CC1CC1#153802
- O.O.Cl.Oc1ccc2CC3N(CCC45C(Oc1c24)C(=O)CCC35O)CC1CC1#155251
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.429
- 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.
Liver Toxcicity
Dataset #17 · 103197153