Structure of molecule 22611

Molecule card · MolClass #22611

4259

4259: 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
22611
InChIKey
GYPPIEREXAQSDJ-FCRIIEAOSA-N
Canonical SMILES
CC(C)(C)OC(=O)NC(Cc1ccc(c(c1)Cl)Cl)C(=O)N4CCCC4(C(=O)NCC2CCc3nc(N)ncc3(C2))
Standard InChI
InChI=1S/C28H36Cl2N6O4/c1-28(2,3)40-27(39)35-22(13-16-6-8-19(29)20(30)12-16)25(38)36-10-4-5-23(36)24(37)32-14-17-7-9-21-18(11-17)15-33-26(31)34-21/h6,8,12,15,17,22-23H,4-5,7,9-11,13-14H2,1-3H3,(H,32,37)(H,35,39)(H2,31,33,34)/t17?,22-,23+/m1/s1
Stored Murcko scaffold
n1cnc2c(c1)CC(CN[CH]C3N([CH]CCc4ccccc4)CCC3)CC2

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
139.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
591.53 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.502
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 · 4259