Molecule card · MolClass #8914

4345-03-3

4345-03-3: 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: 8914
InChIKey: IELOKBJPULMYRW-NJQVLOCASA-N
Canonical SMILES: CC(C)CCCC(C)CCCC(C)CCCC1(C)(CCc2c(C)c(OC(=O)CCC(O)=O)c(C)c(C)c2(O1))
Standard InChI: InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1
Stored Murcko scaffold: O1c2ccccc2CCC1

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.

Tocopherol (R,S)#1612
Trolox#1729
.#2192
58-95-7#2591
59-02-9#6113
86247-86-1#7282
81486-22-8#8496
HMDB02902#24081
HMDB06327#24197
103770687#25126
103282296#25331
81066549#27660

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: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 530.78 g/mol; CDK 2.12 · 2026-08-19
XLogP: 10.992; 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 · 4345-03-3