Molecule card · MolClass #2643

49792-23-6

49792-23-6: 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: 2643
InChIKey: XCHARIIIZLLEBL-UHFFFAOYSA-N
Canonical SMILES: CC5(C)(CCC6(CCC3(C)(C(=CCC2C4(C)(CC(O)C(OC1OC(CO)C(O)C(O)C1(O))C(C)(C(=O)O)C4(CCC23(C))))C6(C5)))(C(=O)O))
Standard InChI: InChI=1S/C36H56O11/c1-31(2)11-13-36(30(44)45)14-12-33(4)18(19(36)15-31)7-8-22-32(3)16-20(38)27(35(6,29(42)43)23(32)9-10-34(22,33)5)47-28-26(41)25(40)24(39)21(17-37)46-28/h7,19-28,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45)
Stored Murcko scaffold: O1CCCCC1OC2CCC3C(CCC4C5C(=CCC43)C6CCCCC6CC5)C2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 194.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 664.825 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.264; 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 · 49792-23-6