Molecule card · MolClass #7224

25990-37-8

25990-37-8: 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: 7224
InChIKey: JZIQWNPPBKFOPT-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CC2C6(C)(C(=O)C=CC5(C)(C(=O)OC(C3OC1CC(C(C)=C1C23(C))c4ccoc4)C56))
Standard InChI: InChI=1S/C27H30O7/c1-13-15(14-7-9-32-12-14)10-16-20(13)27(4)17(11-19(29)31-5)26(3)18(28)6-8-25(2)22(26)21(23(27)33-16)34-24(25)30/h6-9,12,15-17,21-23H,10-11H2,1-5H3
Stored Murcko scaffold: o1ccc(c1)C2C=C3C(OC4C5O[CH]C6C=C[CH]C(CC34)C65)C2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.524 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.035; 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 · 25990-37-8