Structure of molecule 18590

Molecule card · MolClass #18590

71

71: 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
18590
InChIKey
NPNQPPRMCPAPTN-UHFFFAOYSA-N
Canonical SMILES
CCc1cccc(c1)N(C2CCCCC2)C(=O)C4=CCCC4(C(=O)NCc3ccc(cc3)C(=N)N)
Standard InChI
InChI=1S/C29H36N4O2/c1-2-20-8-6-11-24(18-20)33(23-9-4-3-5-10-23)29(35)26-13-7-12-25(26)28(34)32-19-21-14-16-22(17-15-21)27(30)31/h6,8,11,13-18,23,25H,2-5,7,9-10,12,19H2,1H3,(H3,30,31)(H,32,34)
Stored Murcko scaffold
c1ccc(cc1)N([CH]C2=CCCC2[CH]NCc3ccccc3)C4CCCCC4

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
99.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
472.623 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.224
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 · 71