Structure of molecule 20104

Molecule card · MolClass #20104

1630

1630: 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
20104
InChIKey
HSOCJKVGABNCFC-UHFFFAOYSA-N
Canonical SMILES
CN1CCN=C1N(C)Cc2ccc(cc2)C(=O)Nc4ccc(cc4(C(=O)Nc3ccc(cn3)Cl))Cl
Standard InChI
InChI=1S/C25H24Cl2N6O2/c1-32-12-11-28-25(32)33(2)15-16-3-5-17(6-4-16)23(34)30-21-9-7-18(26)13-20(21)24(35)31-22-10-8-19(27)14-29-22/h3-10,13-14H,11-12,15H2,1-2H3,(H,30,34)(H,29,31,35)
Stored Murcko scaffold
n1ccccc1N[CH]c2ccccc2N[CH]c3ccc(cc3)CNC4=NCCN4

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
89.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
511.404 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.919
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 · 1630