Structure of molecule 20057

Molecule card · MolClass #20057

1583

1583: 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
20057
InChIKey
KXWWDDCROVDWSS-VNCAGCHFSA-N
Canonical SMILES
Nc1ncc2CC(CCc2(n1))CNC(=O)C5CCCN5(C(=O)C(CC3CCCCC3)NS(=O)(=O)Cc4ccccc4)
Standard InChI
InChI=1S/C30H42N6O4S/c31-30-33-19-24-16-23(13-14-25(24)34-30)18-32-28(37)27-12-7-15-36(27)29(38)26(17-21-8-3-1-4-9-21)35-41(39,40)20-22-10-5-2-6-11-22/h2,5-6,10-11,19,21,23,26-27,35H,1,3-4,7-9,12-18,20H2,(H,32,37)(H2,31,33,34)/t23?,26-,27+/m1/s1
Stored Murcko scaffold
n1cnc2c(c1)CC(CN[CH]C3N([CH]C(NSCc4ccccc4)CC5CCCCC5)CCC3)CC2

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
12
CDK 2.12 · 2026-08-19
Topological polar surface area
155.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
582.76 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.297
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 · 1583