Molecule card · MolClass #6465

1401-55-4

1401-55-4: 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: 6465
InChIKey: KWKVBTAUKNIWRZ-UHFFFAOYSA-N
Canonical SMILES: Oc1cc(cc(O)c1(O))C(=O)OCC7OC(OC(=O)c3cc(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c(O)c3)C(OC(=O)c4cc(O)c(O)c(O)c4)C(OC(=O)c5cc(O)c(O)c(O)c5)C7(OC(=O)c6cc(O)c(O)c(O)c6)
Standard InChI: InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)61)42(66)72-13-32-39(75-44(68)16-5-24(53)35(63)25(54)6-16)40(76-45(69)17-7-26(55)36(64)27(56)8-17)41(77-46(70)18-9-28(57)37(65)29(58)10-18)48(73-32)78-47(71)19-11-30(59)38(31(60)12-19)74-43(67)15-3-22(51)34(62)23(52)4-15/h1-12,32,39-41,48-65H,13H2
Stored Murcko scaffold: O([CH]c1ccccc1)c2ccc([CH]OC3OC(CO[CH]c4ccccc4)C(O[CH]c5ccccc5)C(O[CH]c6ccccc6)C3O[CH]c7ccccc7)cc2

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: 29; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 17; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 510.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 1092.783 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.494; 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 · 1401-55-4