Structure of molecule 20193

Molecule card · MolClass #20193

1719

1719: 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
20193
InChIKey
BBAWEDCPNXPBQM-PGPUHURSSA-N
Canonical SMILES
CCCC(NC(=O)C3C4CCCC4(CN3(C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C2CCCCC2)C(C)(C)C)))C(=O)C(=O)NC5CC5
Standard InChI
InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22?,24?,25?,27-,28-,30+/m0/s1
Stored Murcko scaffold
n1ccnc(c1)[CH]NC([CH]NC[CH]N2CC3CCCC3C2[CH]NC[CH][CH]NC4CC4)C5CCCCC5

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
13
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
19
CDK 2.12 · 2026-08-19
Topological polar surface area
179.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
679.851 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.048
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 · 1719