Structure of molecule 20334

Molecule card · MolClass #20334

1860

1860: 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
20334
InChIKey
CPIYDJBFUUZJPG-LJAQVGFWSA-N
Canonical SMILES
CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCCN(CC3)C(=O)CCN=C(N)N
Standard InChI
InChI=1S/C34H52N8O4S/c1-21(2)26-19-27(22(3)4)31(28(20-26)23(5)6)47(45,46)40-29(18-24-9-7-10-25(17-24)32(35)36)33(44)42-14-8-13-41(15-16-42)30(43)11-12-39-34(37)38/h7,9-10,17,19-23,29,40H,8,11-16,18H2,1-6H3,(H3,35,36)(H4,37,38,39)/t29-/m0/s1
Stored Murcko scaffold
[N]1CCN([CH]C(NSc2ccccc2)Cc3ccccc3)CCC1

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
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
209.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
668.895 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.125
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 · 1860