Structure of molecule 20971

Molecule card · MolClass #20971

2534

2534: 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
20971
InChIKey
ONUNOWVVELQNRN-UHFFFAOYSA-N
Canonical SMILES
Cc1c(C)c(c(C)c2CCC(C)(C)Oc12)S(=O)(=O)NC(Cc3cccc(c3)C(=N)N)C(=O)N4CCN(CC4)S(C)(=O)=O
Standard InChI
InChI=1S/C29H41N5O6S2/c1-18-19(2)26(20(3)23-10-11-29(4,5)40-25(18)23)42(38,39)32-24(17-21-8-7-9-22(16-21)27(30)31)28(35)33-12-14-34(15-13-33)41(6,36)37/h7-9,16,24,32H,10-15,17H2,1-6H3,(H3,30,31)
Stored Murcko scaffold
O1c2ccc(SNC([CH]N3CCNCC3)Cc4ccccc4)cc2CCC1

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
9
CDK 2.12 · 2026-08-19
Topological polar surface area
179.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
619.799 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.677
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 · 2534