Molecule card · MolClass #2738

118517-21-8

118517-21-8: 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: 2738
InChIKey: RCQVCZWDZMGIJP-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCCC(C)C3CCC4C5CC7N(N1C(=O)c2ccccc2(C1(=O)))C67(CC(CCC6(C)(C5(CCC34(C))))Cl)
Standard InChI: InChI=1S/C35H49ClN2O2/c1-21(2)9-8-10-22(3)27-13-14-28-26-19-30-35(38(30)37-31(39)24-11-6-7-12-25(24)32(37)40)20-23(36)15-18-34(35,5)29(26)16-17-33(27,28)4/h6-7,11-12,21-23,26-30H,8-10,13-20H2,1-5H3
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.

118517-20-7#3114
118517-20-7#8351

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 565.23 g/mol; CDK 2.12 · 2026-08-19
XLogP: 11.553; 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 · 118517-21-8