Structure of molecule 20152

Molecule card · MolClass #20152

1678

1678: 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
20152
InChIKey
VMAJIKJVRRFMIB-SZAHLOSFSA-N
Canonical SMILES
COc2cc(c(cc2(OCc1ccccc1))S(=O)(=O)c3ccccc3)C(Nc4ccc(cc4)C(=N)N)C(=O)NC(C(=O)O)c5ccccc5
Standard InChI
InChI=1S/C37H34N4O7S/c1-47-30-21-29(32(49(45,46)28-15-9-4-10-16-28)22-31(30)48-23-24-11-5-2-6-12-24)34(40-27-19-17-26(18-20-27)35(38)39)36(42)41-33(37(43)44)25-13-7-3-8-14-25/h2-22,33-34,40H,23H2,1H3,(H3,38,39)(H,41,42)(H,43,44)/t33-,34+/m0/s1
Stored Murcko scaffold
O(c1ccc(c(Sc2ccccc2)c1)C([CH]NCc3ccccc3)Nc4ccccc4)Cc5ccccc5

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
189.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
678.756 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.062
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 1678