Structure of molecule 20673

Molecule card · MolClass #20673

2215

2215: 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
20673
InChIKey
SEXVRUMCMJFNTJ-XMMPIXPASA-N
Canonical SMILES
NC(=N)c1cccc(c1)C(=O)NC(c2ccccc2)C(=O)N3CCC(CC3)C(=O)c4ccccc4
Standard InChI
InChI=1S/C28H28N4O3/c29-26(30)22-12-7-13-23(18-22)27(34)31-24(19-8-3-1-4-9-19)28(35)32-16-14-21(15-17-32)25(33)20-10-5-2-6-11-20/h1-13,18,21,24H,14-17H2,(H3,29,30)(H,31,34)/t24-/m1/s1
Stored Murcko scaffold
c1ccc(cc1)[CH]NC([CH]N2CCC([CH]c3ccccc3)CC2)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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
116.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
468.548 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.821
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 · 2215