Structure of molecule 22853

Molecule card · MolClass #22853

4511

4511: 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
22853
InChIKey
LBMDUEHHPVAYRJ-XCZPVHLTSA-N
Canonical SMILES
Nc1ccc(cc1)CC(NS(=O)(=O)c3cnccc3(NC(CO)CC2CCCCC2))C(=O)N4CCC(CCF)CC4
Standard InChI
InChI=1S/C30H44FN5O4S/c31-14-10-22-12-16-36(17-13-22)30(38)28(19-24-6-8-25(32)9-7-24)35-41(39,40)29-20-33-15-11-27(29)34-26(21-37)18-23-4-2-1-3-5-23/h6-9,11,15,20,22-23,26,28,35,37H,1-5,10,12-14,16-19,21,32H2,(H,33,34)/t26-,28-/m0/s1
Stored Murcko scaffold
n1ccc(NCCC2CCCCC2)c(SNC([CH]N3CCCCC3)Cc4ccccc4)c1

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
146.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
589.767 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.868
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 · 4511