Structure of molecule 1552

Molecule card · MolClass #1552

Idoxuridine

Idoxuridine: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
IdoxuridineFlucanozole Synergizer · compound_name
MolClass ID
1552
InChIKey
XQFRJNBWHJMXHO-RRKCRQDMSA-N
Canonical SMILES
OCC1OC(CC1(O))N2C=C(C(=O)NC2(=O))I
Standard InChI
InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
Stored Murcko scaffold
O1CCCC1N2C=C[CH]N[CH]2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
99.1 Ų
CDK 2.12 · 2026-08-19
Molecular weight
354.099 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.493
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 · Idoxuridine

  • Ames Categorization

    Dataset #6 · 54-42-2

  • BetaCell Transdifferentiation

    Dataset #11 · 3076315