Structure of molecule 20688

Molecule card · MolClass #20688

2233

2233: 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
20688
InChIKey
KECUOJSZXRRSCI-UCFFOFKASA-N
Canonical SMILES
CC3=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N3(CC(=O)NC2CCCN(C(=N)N)C2(O))
Standard InChI
InChI=1S/C21H28N6O5S/c1-14-9-10-17(25-33(31,32)13-15-6-3-2-4-7-15)20(30)27(14)12-18(28)24-16-8-5-11-26(19(16)29)21(22)23/h2-4,6-7,9-10,16,19,25,29H,5,8,11-13H2,1H3,(H3,22,23)(H,24,28)/t16-,19?/m0/s1
Stored Murcko scaffold
S(NC1=CC=CN([CH]1)C[CH]NC2CNCCC2)Cc3ccccc3

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
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
177.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
476.551 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.032
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 · 2233