Molecule card · MolClass #25196
103642911
103642911: 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
- 103642911Liver Toxcicity · compound_name
- MolClass ID
- 25196
- InChIKey
- VVIAGPKUTFNRDU-ABLWVSNPSA-N
- Canonical SMILES
- NC=3NC(=O)C2=C(NCC(CNc1ccc(cc1)C(=O)NC(CCC(=O)O)C(=O)O)N2(C=O))N=3
- Standard InChI
- InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1
- Stored Murcko scaffold
- N1=CN[CH]C=2[N]C(CNc3ccccc3)CNC12
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
- 14
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 7
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 215.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 473.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -3.774
- 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 · 103642911