Molecule card · MolClass #25211

103589744

103589744: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 103589744Liver Toxcicity · compound_name
MolClass ID: 25211
InChIKey: IPVQLZZIHOAWMC-QXKUPLGCSA-N
Canonical SMILES: CCCC(NC(C)C(=O)N2C(CC1CCCCC12)C(=O)O)C(=O)OCC
Standard InChI: InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1
Stored Murcko scaffold: [N]1CCC2CCCCC12

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.

CC(C)(C)N.CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC#156073

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.469 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.578; 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 · 103589744