Structure of molecule 23262

Molecule card · MolClass #23262

4941

4941: 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
23262
InChIKey
YDSJBCIWSUNWBS-DEOSSOPVSA-N
Canonical SMILES
CN(CC(=O)NC(CCCCN)C(=O)C(=O)Nc1cccc(N)c1)C(=O)c2ccccc2Sc3ccccc3(C#N)
Standard InChI
InChI=1S/C30H32N6O4S/c1-36(30(40)23-12-3-5-15-26(23)41-25-14-4-2-9-20(25)18-32)19-27(37)35-24(13-6-7-16-31)28(38)29(39)34-22-11-8-10-21(33)17-22/h2-5,8-12,14-15,17,24H,6-7,13,16,19,31,33H2,1H3,(H,34,39)(H,35,37)/t24-/m0/s1
Stored Murcko scaffold
[N]([CH]c1ccccc1Sc2ccccc2)C[CH]NC[CH][CH]Nc3ccccc3

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
16
CDK 2.12 · 2026-08-19
Topological polar surface area
196.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
572.68 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.635
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 · 4941