Structure of molecule 20882

Molecule card · MolClass #20882

2434

2434: 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
20882
InChIKey
KWERQAONXGOPNU-DQEYMECFSA-N
Canonical SMILES
NC(=N)NCCCC(NC(=O)CN3C(=O)CN(CCCc1ccccc1)C(=O)C3(Cc2ccccc2))C(=O)c4nccs4
Standard InChI
InChI=1S/C31H37N7O4S/c32-31(33)35-15-7-14-24(28(41)29-34-16-18-43-29)36-26(39)20-38-25(19-23-11-5-2-6-12-23)30(42)37(21-27(38)40)17-8-13-22-9-3-1-4-10-22/h1-6,9-12,16,18,24-25H,7-8,13-15,17,19-21H2,(H,36,39)(H4,32,33,35)/t24-,25-/m0/s1
Stored Murcko scaffold
n1ccsc1[CH]CN[CH]CN2[CH]CN([CH]C2Cc3ccccc3)CCCc4ccccc4

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
17
CDK 2.12 · 2026-08-19
Topological polar surface area
189.82 Ų
CDK 2.12 · 2026-08-19
Molecular weight
603.737 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.989
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 · 2434