Molecule card · MolClass #8944

59-30-3

59-30-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 103604564Liver Toxcicity · compound_name
MolClass ID: 8944
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
Canonical SMILES: NC2=NC(=O)c3nc(CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)cnc3(N2)
Standard InChI: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
Stored Murcko scaffold: N1=CNc2ncc(nc2[CH]1)CNc3ccccc3

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 208.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.254; 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.

Ames Categorization
Dataset #6 · 59-30-3
Liver Toxcicity
Dataset #17 · 103604564