Molecule card · MolClass #3752

27321-96-6

27321-96-6: 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: 3752
InChIKey: QODKZBLJMHZMAI-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCCC(C)C2CCC3C4CC=C1CC(CCC1(C)C4(CCC23(C)))OCCOCCO
Standard InChI: InChI=1S/C31H54O3/c1-22(2)7-6-8-23(3)27-11-12-28-26-10-9-24-21-25(34-20-19-33-18-17-32)13-15-30(24,4)29(26)14-16-31(27,28)5/h9,22-23,25-29,32H,6-8,10-21H2,1-5H3
Stored Murcko scaffold: C1=C2CCCCC2C3CCC4CCCC4C3C1

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.

LOPAC 00530#894
Beta-sistosterol#1439
Pregnenolone#1730
2846-29-9#2657
83-46-5#3353
570-74-1#5627
604-35-3#7125
2846-29-9#8619
23682212#9386
811#11875
1954662#16785
HMDB03822#24308
103507229#25251
85305092#25968
85302077#26522
85302066#26939
49646933#28798
CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C#152054
[Na+].[O-]S(=O)(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C(C)=O)C3CC=C2C1#153832
CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C#155416

View all molecules with this scaffold →

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.76 g/mol; CDK 2.12 · 2026-08-19
XLogP: 10.138; 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 · 27321-96-6