Molecule card · MolClass #5648

61740-00-9

61740-00-9: 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: 5648
InChIKey: WYIWLDSPNDMZIT-UHFFFAOYSA-N
Canonical SMILES: COc4cc2OC1OC=CC1c2c5OC(=O)C=3C(O)CCC=3c45
Standard InChI: InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8-9,17-18H,2-3H2,1H3
Stored Murcko scaffold: O1[CH]C2=C(c3ccc4OC5OC=CC5c4c13)CCC2

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.

55446-27-0#4483
61740-00-9#7548

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.29 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.199; 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 · 61740-00-9