Structure of molecule 22947

Molecule card · MolClass #22947

4609

4609: 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
22947
InChIKey
VDWLLTYWDMMTPR-UZUQRXQVSA-O
Canonical SMILES
COC(=O)C(Cc1cccc(c1)C(=N)N)C(C)NC(=O)c2ccc(cc2)c3ccc[n+](C)c3
Standard InChI
InChI=1S/C26H28N4O3/c1-17(23(26(32)33-3)15-18-6-4-7-21(14-18)24(27)28)29-25(31)20-11-9-19(10-12-20)22-8-5-13-30(2)16-22/h4-14,16-17,23H,15H2,1-3H3,(H3-,27,28,29,31)/p+1/t17-,23-/m1/s1
Stored Murcko scaffold
c1ccc(cc1)CCCN[CH]c2ccc(cc2)-c3ccc[nH+]c3

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
109.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
445.534 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.425
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 · 4609