Structure of molecule 20170

Molecule card · MolClass #20170

1696

1696: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
20170
InChIKey
PVRUWGCKIMLDRQ-UHFFFAOYSA-N
Canonical SMILES
COc2cc(c(cc2(OCc1ccccc1))S(=O)(=O)c3ccccc3)C(Nc4ccc(cc4)C(=N)N)C(=O)NCc5ccccc5
Standard InChI
InChI=1S/C36H34N4O5S/c1-44-31-21-30(33(46(42,43)29-15-9-4-10-16-29)22-32(31)45-24-26-13-7-3-8-14-26)34(36(41)39-23-25-11-5-2-6-12-25)40-28-19-17-27(18-20-28)35(37)38/h2-22,34,40H,23-24H2,1H3,(H3,37,38)(H,39,41)
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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
151.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
634.746 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.981
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 · 1696