Molecule card · MolClass #3051

69686-05-1

69686-05-1: 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: 3051
InChIKey: DTTVUKLWJFJOHO-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(O)c2C(=O)c3c(O)cc(cc3(C(=O)c2(c1)))OC4OC(C)C(O)C(O)C4(O)
Standard InChI: InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3
Stored Murcko scaffold: O(c1ccc2cc3ccccc3cc2c1)C4OCCCC4

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.

Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(OC3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O#155827

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.724; 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 · 69686-05-1