Molecule card · MolClass #4705

29706-59-0

29706-59-0: 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: 4705
InChIKey: NVKNRXOMCYTFJF-UHFFFAOYSA-N
Canonical SMILES: OCc3c(O)c4C(=O)c5ccccc5(C(=O)c4(cc3(OC2OC(COC1OCC(O)C(O)C1(O))C(O)C(O)C2(O))))
Standard InChI: InChI=1S/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2
Stored Murcko scaffold: O(c1ccc2cc3ccccc3cc2c1)C4OC(COC5OCCCC5)CCC4

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 232.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 564.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.686; 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 · 29706-59-0