Structure of molecule 22046

Molecule card · MolClass #22046

3654

3654: 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
22046
InChIKey
AOWKKKVLXZGVOM-CUNXSJBXSA-N
Canonical SMILES
CCOC(=O)CN(C1CCCCC1)C(=O)C(CC(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI
InChI=1S/C31H44N6O6S/c1-2-43-29(39)21-37(25-12-4-3-5-13-25)30(40)27(18-28(38)34-19-22-9-8-16-36(20-22)31(32)33)35-44(41,42)26-15-14-23-10-6-7-11-24(23)17-26/h6-7,10-11,14-15,17,22,25,27,35H,2-5,8-9,12-13,16,18-21H2,1H3,(H3,32,33)(H,34,38)/t22-,27-/m0/s1
Stored Murcko scaffold
[N]([CH]C(NSc1ccc2ccccc2c1)C[CH]NCC3CNCCC3)C4CCCCC4

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
12
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
183.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
628.785 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.866
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 · 3654