Molecule card · MolClass #6585

54522-52-0

54522-52-0: 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: 6585
InChIKey: HSSJYSJXBOCKQM-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(OC7OC(C)C(O)C(O)C7(O))C(O)C9(OC8OC(C)C(O)C(O)C8(O)))
Standard InChI: InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3
Stored Murcko scaffold: O1CCCCC1OCCCCC2OC3CC4C5CC=C6CC(OC7OCC(OC8OCCCC8)CC7OC9OCCCC9)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: 22; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 12; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 335.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1063.228 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.229; 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 · 54522-52-0