Molecule card · MolClass #6180

51330-27-9

51330-27-9: 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: 6180
InChIKey: PTDAHAWQAGSZDD-UHFFFAOYSA-N
Canonical SMILES: CC8OC(OC7C(O)C(O)C(CO)OC7(OC6C(O)C(O)C(OC6(OC5CCC4(C)(C(CCC2(C)(C4(CC=C1C3CC(C)(C)CC(O)C3(C)(CCC12(C)))))C5(C)(CO))))C(=O)O))C(O)C(O)C8(O)
Standard InChI: InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)
Stored Murcko scaffold: O1CCCCC1OC2CCCOC2OC3CCCOC3OC4CCC5C(CCC6C7C(=CCC65)C8CCCCC8CC7)C4

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: 18; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 11; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 294.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 943.124 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.585; 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 · 51330-27-9