Structure of molecule 19428

Molecule card · MolClass #19428

939

939: 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
19428
InChIKey
DSRYOPYBUYZKDD-BDTNDASRSA-N
Canonical SMILES
CNC(Cc1ccccc1)C(=O)N4CCCC4(C(=O)NC(CCCN=C(N)N)C(=O)c2nc3ccccc3(o2))
Standard InChI
InChI=1S/C28H35N7O4/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h2-6,9-11,14,20-22,31H,7-8,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/t20-,21+,22-/m0/s1
Stored Murcko scaffold
n1c(oc2ccccc12)[CH]CN[CH]C3N([CH]CCc4ccccc4)CCC3

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
10
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
168.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
533.623 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.214
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 · 939