Structure of molecule 19126

Molecule card · MolClass #19126

616

616: 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
19126
InChIKey
IXBONMLTFOLTCS-UHFFFAOYSA-N
Canonical SMILES
NC(=N)c1cccc(c1)OC(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O)c4ccccc4
Standard InChI
InChI=1S/C27H24N4O4S/c28-26(29)20-9-6-10-22(17-20)35-25(19-7-2-1-3-8-19)27(32)31-21-15-13-18(14-16-21)23-11-4-5-12-24(23)36(30,33)34/h1-17,25H,(H3,28,29)(H,31,32)(H2,30,33,34)
Stored Murcko scaffold
O(c1ccccc1)C([CH]Nc2ccc(cc2)-c3ccccc3)c4ccccc4

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
156.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
500.571 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.259
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 · 616