Structure of molecule 22135

Molecule card · MolClass #22135

3757

3757: 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
22135
InChIKey
VCLYWQCHJOKUFP-OALUTQOASA-N
Canonical SMILES
NC(=N)N1CCC(CC1)CNC(=O)C3CCC2CN(CC(=O)N23)S(=O)(=O)Cc4ccccc4
Standard InChI
InChI=1S/C22H32N6O4S/c23-22(24)26-10-8-16(9-11-26)12-25-21(30)19-7-6-18-13-27(14-20(29)28(18)19)33(31,32)15-17-4-2-1-3-5-17/h1-5,16,18-19H,6-15H2,(H3,23,24)(H,25,30)/t18-,19-/m0/s1
Stored Murcko scaffold
S(N1C[CH]N2C([CH]NCC3CCNCC3)CCC2C1)Cc4ccccc4

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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
148.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
476.594 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.052
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 · 3757