Structure of molecule 18693

Molecule card · MolClass #18693

177

177: 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
18693
InChIKey
DXAJHYNCKDFWAU-UHFFFAOYSA-N
Canonical SMILES
NC(=N)c1ccc(cc1)OCCCCCCOc2ccc(cc2I)C(=N)N
Standard InChI
InChI=1S/C20H25IN4O2/c21-17-13-15(20(24)25)7-10-18(17)27-12-4-2-1-3-11-26-16-8-5-14(6-9-16)19(22)23/h5-10,13H,1-4,11-12H2,(H3,22,23)(H3,24,25)
Stored Murcko scaffold
O(c1ccccc1)CCCCCCOc2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
118.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
480.343 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.384
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.

  • Thrombin Molecule Binding

    Dataset #14 · 177