Molecule card · MolClass #1565

Thyroxine (L)

Thyroxine (L): molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: Thyroxine (L)Flucanozole Synergizer · compound_name
THYROXINECompound accumulation in C. elegans · compound_name
103605014Liver Toxcicity · compound_name
MolClass ID: 1565
InChIKey: XUIIKFGFIJCVMT-LBPRGKRZSA-N
Canonical SMILES: NC(Cc2cc(c(Oc1cc(c(O)c(c1)I)I)c(c2)I)I)C(=O)O
Standard InChI: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
Stored Murcko scaffold: O(c1ccccc1)c2ccccc2

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 00716#121
LOPAC 00720#161
LOPAC 01079#783
Liothyronine#1360
Fenoprofen calcium salt dihydrate#1421
Tiratricol, 3,3',5-triiodothyroacetic acid#1511
FENOPROFEN#2248
71708-92-4#2464
135673-14-2#2823
98911-08-1#3362
6312-87-4#3504
172374-60-6#3506
172374-59-3#3753
39501-62-7#3887
98911-07-0#4021
28434-86-8#4093
6264-66-0#4194
101-84-8#4384
105801-28-3#4715
32534-81-9#5065

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 776.871 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.968; 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.

Flucanozole Synergizer
Dataset #3 · Thyroxine (L)
Compound accumulation in C. elegans
Dataset #4 · 3.78362178478247
BetaCell Transdifferentiation
Dataset #11 · 1000219
Liver Toxcicity
Dataset #17 · 103605014