Structure of molecule 20640

Molecule card · MolClass #20640

2178

2178: 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
20640
InChIKey
JOJOIJJNZOVEKT-UHFFFAOYSA-N
Canonical SMILES
CCc4nc1cc(ccc1n4(Cc2ccc(cc2)c3cccc(c3)C(=N)N))OC5CCN(CC5)C(C)=N
Standard InChI
InChI=1S/C30H34N6O/c1-3-29-34-27-18-26(37-25-13-15-35(16-14-25)20(2)31)11-12-28(27)36(29)19-21-7-9-22(10-8-21)23-5-4-6-24(17-23)30(32)33/h4-12,17-18,25,31H,3,13-16,19H2,1-2H3,(H3,32,33)
Stored Murcko scaffold
n1cn(c2ccc(OC3CCNCC3)cc12)Cc4ccc(cc4)-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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
104.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
494.632 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.679
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 · 2178