Molecule card · MolClass #8947

6379-69-7

6379-69-7: 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: 8947
InChIKey: LJWZOKOFCBPNAG-UCCROURUSA-N
Canonical SMILES: CC=CC(=O)OC2CC4OC1C=C(C)C(=O)CC1(C)C2(C)C34(CO3)
Standard InChI: InChI=1S/C19H24O5/c1-5-6-16(21)24-14-8-15-19(10-22-19)18(14,4)17(3)9-12(20)11(2)7-13(17)23-15/h5-7,13-15H,8-10H2,1-4H3/b6-5+/t13?,14-,15-,17?,18-,19?/m0/s1
Stored Murcko scaffold: O1CC12C3OC4C=C[CH]CC4C2CC3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.392 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.917; 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.

Ames Categorization
Dataset #6 · 6379-69-7