Molecule card · MolClass #25063
124963227
124963227: 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
- 124963227Liver Toxcicity · compound_name
- MolClass ID
- 25063
- InChIKey
- WLUKGCDWLVMVSY-HUTDCKCPSA-N
- Canonical SMILES
- C=Cc3c(C)c2cc1nc(C(CCC(=O)O)C1(C))c(CC(=O)NC(CC(=O)O)C(=O)O)c5nc(cc4[nH]c(cc3([nH]2))c(C)c4(CC))C(C)=C5(C(=O)O)
- Standard InChI
- InChI=1S/C38H39N5O9/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24/h7,12-14,18,22,30H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/b24-12-,25-13-,26-12-,27-14-,28-13-,29-14-,35-23-,36-23-
- Stored Murcko scaffold
- n1c2C=Cc1cc3ccc(cc4ccc(cc5nc(c2)CC5)[nH]4)[nH]3
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
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 7
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 235.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 711.762 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.146
- 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 · 124963227