Molecule card · MolClass #4336

54522-53-1

54522-53-1: 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: 4336
InChIKey: LOSNTJHBTWBJCC-UHFFFAOYSA-N
Canonical SMILES: COC4(CCC(C)COC1OC(CO)C(O)C(O)C1(O))(OC5CC3C6CC=C2CC(CCC2(C)C6(CCC3(C)C5(C4(C))))OC9OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7(O))C9(OC8OC(C)C(O)C(O)C8(O)))
Standard InChI: InChI=1S/C52H86O23/c1-21(20-67-46-41(63)39(61)35(57)30(17-53)70-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-49-45(74-47-42(64)38(60)34(56)23(3)68-47)44(37(59)32(19-55)72-49)73-48-43(65)40(62)36(58)31(18-54)71-48/h7,21-23,25-49,53-65H,8-20H2,1-6H3
Stored Murcko scaffold: O1CCCCC1OCCCCC2OC3CC4C5CC=C6CC(OC7OCCC(OC8OCCCC8)C7OC9OCCCC9)CCC6C5CCC4C3C2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 23; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 13; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 355.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1079.227 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.955; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 54522-53-1