Structure of molecule 22960

Molecule card · MolClass #22960

4622

4622: 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
22960
InChIKey
GDXSOPXPZLEHAW-UHFFFAOYSA-N
Canonical SMILES
CC4=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O)N5C(=O)N(CC(c2ccccc2)c3ccccc3)C(=O)N5(C4)
Standard InChI
InChI=1S/C38H43N7O6/c1-25-22-32(35(48)42-31(14-8-9-20-39)33(46)36(49)41-21-19-26-15-17-29(18-16-26)34(40)47)45-38(51)43(37(50)44(45)23-25)24-30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-13,15-18,22,30-32H,8-9,14,19-21,23-24,39H2,1H3,(H2,40,47)(H,41,49)(H,42,48)
Stored Murcko scaffold
c1ccc(cc1)CCN[CH][CH]CN[CH]C2C=CCn3cn(cn32)CC(c4ccccc4)c5ccccc5

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
13
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
18
CDK 2.12 · 2026-08-19
Topological polar surface area
188.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
693.793 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.576
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 · 4622