Molecule card · MolClass #3114

118517-20-7

118517-20-7: 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

MolClass ID: 3114
InChIKey: YPVNQSYTFZVXIY-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCCC(C)C3CCC4C5CC7N(N1C(=O)c2ccccc2(C1(=O)))C67(CC(CCC6(C)(C5(CCC34(C))))OC(C)=O)
Standard InChI: InChI=1S/C37H52N2O4/c1-22(2)10-9-11-23(3)29-14-15-30-28-20-32-37(39(32)38-33(41)26-12-7-8-13-27(26)34(38)42)21-25(43-24(4)40)16-19-36(37,6)31(28)17-18-35(29,30)5/h7-8,12-13,22-23,25,28-32H,9-11,14-21H2,1-6H3
Stored Murcko scaffold: c1ccc2cn(cc2c1)N3C4CC5C6CCCC6CCC5C7CCCCC347

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.

118517-21-8#2738
118517-20-7#8351

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 588.821 g/mol; CDK 2.12 · 2026-08-19
XLogP: 10.982; 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.

Toxicity Benchmark
Dataset #5 · 118517-20-7