Molecule card · MolClass #4666

60197-68-4

60197-68-4: 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: 4666
InChIKey: JQYVNWLYERETFN-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OCC4OC(Oc1cccc2C(=O)c3cccc(O)c3(C(=O)c12))C(OC(C)=O)C(OC(C)=O)C4(OC(C)=O)
Standard InChI: InChI=1S/C28H26O13/c1-12(29)36-11-20-25(37-13(2)30)26(38-14(3)31)27(39-15(4)32)28(41-20)40-19-10-6-8-17-22(19)24(35)21-16(23(17)34)7-5-9-18(21)33/h5-10,20,25-28,33H,11H2,1-4H3
Stored Murcko scaffold: O(c1cccc2cc3ccccc3cc12)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.

39115-11-2#4123
53797-18-5#5398

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 178.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 570.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.663; 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 · 60197-68-4