Molecule card · MolClass #8619

2846-29-9

2846-29-9: 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: 8619
InChIKey: KJIGLXGIVLBXCF-PCDUZEELSA-N
Canonical SMILES: CC(C)CCCC(C)C2CCC3C4C(C=C1CC(O)CCC1(C)C4(CCC23(C)))OO
Standard InChI: InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)30-29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21+,22+,23+,24-,25+,26+,27-/m1/s1
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
27321-96-6#3752
570-74-1#5627
604-35-3#7125
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

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 49.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.653 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.749; 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 · 2846-29-9