Molecule card · MolClass #25307

103316990

103316990: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 103316990Liver Toxcicity · compound_name
MolClass ID: 25307
InChIKey: KLZWOWYOHUKJIG-BPUTZDHNSA-N
Canonical SMILES: CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N2C(=O)N(C)CC2(C(=O)O)
Standard InChI: InChI=1S/C20H27N3O6/c1-4-29-19(27)15(11-10-14-8-6-5-7-9-14)21-13(2)17(24)23-16(18(25)26)12-22(3)20(23)28/h5-9,13,15-16,21H,4,10-12H2,1-3H3,(H,25,26)/t13-,15-,16-/m0/s1
Stored Murcko scaffold: [N]1[CH]N([CH]CNCCCc2ccccc2)CC1

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.446 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.046; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Liver Toxcicity
Dataset #17 · 103316990