Structure of molecule 21345

Molecule card · MolClass #21345

2926

2926: 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
21345
InChIKey
HXTWFGLEAQUYRO-UHFFFAOYSA-N
Canonical SMILES
NC(=N)c1ccc2c(c1)c(cs2)C(Cc3ccc(N)cc3)C(=O)Nc4ccc(cc4)n6cnc5ccccc56
Standard InChI
InChI=1S/C31H26N6OS/c32-21-8-5-19(6-9-21)15-25(26-17-39-29-14-7-20(30(33)34)16-24(26)29)31(38)36-22-10-12-23(13-11-22)37-18-35-27-3-1-2-4-28(27)37/h1-14,16-18,25H,15,32H2,(H3,33,34)(H,36,38)
Stored Murcko scaffold
n1cn(-c2ccc(cc2)N[CH]C(c3csc4ccccc43)Cc5ccccc5)c6ccccc16

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
151.05 Ų
CDK 2.12 · 2026-08-19
Molecular weight
530.645 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.152
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 · 2926