Molecule card · MolClass #8957

77-06-5

77-06-5: 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: 8957
InChIKey: IXORZMNAPKEEDV-YBIIQOTESA-N
Canonical SMILES: C=C5CC13(CC5(O)(CCC1C24(C=CC(O)C(C)(C(=O)O2)C4(C3(C(O)=O)))))
Standard InChI: InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13+,16+,17-,18-,19+/m0/s1
Stored Murcko scaffold: O1[CH]C2CC=CC13C2CC45C[CH]C(CCC34)C5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.595; 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 · 77-06-5