Structure of molecule 21226

Molecule card · MolClass #21226

2798

2798: 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
21226
InChIKey
UAELLWMJSGBATH-UHFFFAOYSA-N
Canonical SMILES
CC4CNc1c(cccc1S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2Cc3ccccc3(CC2(CO)))C4
Standard InChI
InChI=1S/C26H36N6O4S/c1-17-12-19-8-4-10-23(24(19)30-14-17)37(35,36)31-22(9-5-11-29-26(27)28)25(34)32-15-20-7-3-2-6-18(20)13-21(32)16-33/h2-4,6-8,10,17,21-22,30-31,33H,5,9,11-16H2,1H3,(H4,27,28,29)
Stored Murcko scaffold
S(NC[CH]N1Cc2ccccc2CC1)c3cccc4c3NCCC4

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
171.52 Ų
CDK 2.12 · 2026-08-19
Molecular weight
528.669 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.839
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 2798