Molecule card · MolClass #25422

103179234

103179234: 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: 103179234Liver Toxcicity · compound_name
MolClass ID: 25422
InChIKey: LZFZMUMEGBBDTC-QEJZJMRPSA-N
Canonical SMILES: CC(NC(CCc1ccccc1)C(=O)O)C(=O)N2CCCC2(C(=O)O)
Standard InChI: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CCCNC[CH]N2CCCC2

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.

enalapril#1281
Lisinopril#1593
76547-98-3#5559
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(O)=O.OC(=O)C=CC(O)=O#155204
O.O.NCCCCC(NC(CCc1ccccc1)C(O)=O)C(=O)N1CCCC1C(O)=O#155324

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.394 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.8; 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 · 103179234