Structure of molecule 22695

Molecule card · MolClass #22695

4345

4345: 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
22695
InChIKey
GAPMKPJLXUBNFU-UCPOHXDKSA-N
Canonical SMILES
Nc1ncc2CC(CCc2(n1))CNC(=O)C4CCCN4(C(=O)C(N)Cc3ccc(c(c3)Cl)Cl)
Standard InChI
InChI=1S/C23H28Cl2N6O2/c24-16-5-3-13(9-17(16)25)10-18(26)22(33)31-7-1-2-20(31)21(32)28-11-14-4-6-19-15(8-14)12-29-23(27)30-19/h3,5,9,12,14,18,20H,1-2,4,6-8,10-11,26H2,(H,28,32)(H2,27,29,30)/t14?,18-,20+/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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
127.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
491.414 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.755
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 · 4345