Structure of molecule 21954

Molecule card · MolClass #21954

3555

3555: 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
21954
InChIKey
SYSCAMXJUQSOPK-UHFFFAOYSA-N
Canonical SMILES
CC(C)CNC(=O)c4ccc(c2ccc(cc2(C(=O)Nc1ccc(cc1)C(=N)N))c3cccn3(C))c(c4)C(=O)O
Standard InChI
InChI=1S/C31H31N5O4/c1-18(2)17-34-29(37)21-9-13-24(26(16-21)31(39)40)23-12-8-20(27-5-4-14-36(27)3)15-25(23)30(38)35-22-10-6-19(7-11-22)28(32)33/h4-16,18H,17H2,1-3H3,(H3,32,33)(H,34,37)(H,35,38)(H,39,40)
Stored Murcko scaffold
c1ccc(cc1)N[CH]c2cc(ccc2-c3ccccc3)-c4ccc[nH]4

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
5
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
150.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
537.61 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.695
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 · 3555