Molecule card · MolClass #92094

AZM21

AZM21: 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: 92094
InChIKey: XWLXKKNPFMNSFA-HGQWONQESA-N
Canonical SMILES: [H]C2(C)(C=C1C=CC([H])(C)C([H])(CCC([H])(O)CC([H])(O)CC(=O)O)C1([H])C([H])(C2)OC(=O)C(C)(C)CC)
Standard InChI: InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
Stored Murcko scaffold: C1=CCCC2C1=CCCC2

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.

Pravastatin#9200
HMDB05022#24237
104234199#25249
[Na+].[O-]C(=O)CC(O)CC(O)CCC1C(C)C=CC2=CC(O)CC(OC(=O)C(C)CC)C12#156184

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.582 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.955; 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.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM21