Molecule card · MolClass #20623

2159

2159: 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: 20623
InChIKey: GZNIESCUBHGBRT-GEVKEYJPSA-N
Canonical SMILES: O=C(CN2CCCCC(NS(=O)(=O)Cc1ccccc1)C2(=O))NC(CC3CCNCC3)C(=O)C(=O)NCc4ccccc4
Standard InChI: InChI=1S/C31H41N5O6S/c37-28(21-36-18-8-7-13-26(31(36)40)35-43(41,42)22-25-11-5-2-6-12-25)34-27(19-23-14-16-32-17-15-23)29(38)30(39)33-20-24-9-3-1-4-10-24/h1-6,9-12,23,26-27,32,35H,7-8,13-22H2,(H,33,39)(H,34,37)/t26?,27-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]NC([CH][CH]NCc2ccccc2)CC3CCNCC3)CCCC1)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 611.754 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.094; 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 · 2159