Molecule card · MolClass #25442

103169165

103169165: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 103169165Liver Toxcicity · compound_name
MolClass ID: 25442
InChIKey: UWKQSNNFCGGAFS-XIFFEERXSA-N
Canonical SMILES: CCc4c5cc(ccc5(nc1c4(CN2C(=O)C=3COC(=O)C(O)(CC)C=3(C=C12))))OC(=O)N6CCC(CC6)N7CCCCC7
Standard InChI: InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1
Stored Murcko scaffold: n1c2ccc(O[CH]N3CCC(N4CCCCC4)CC3)cc2cc5c1C6=CC7=C([CH]N6C5)CO[CH]C7

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.

Cl.CCc1c2CN3C(=O)C4COC(=O)C(O)(CC)C=4C=C3c2nc2ccc(OC(=O)N3CCC(CC3)N3CCCCC3)cc21#156194

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 586.679 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.246; 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 · 103169165
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM576