Structure of molecule 20646

Molecule card · MolClass #20646

2184

2184: 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
20646
InChIKey
LQSGNEYBCVENMM-IALVYGIMSA-N
Canonical SMILES
NCCCCC(NC(=O)C2CCN3CCC(N)(Cc1ccccc1)CN23)C(=O)C(=O)NCc4ccccc4
Standard InChI
InChI=1S/C29H40N6O3/c30-16-8-7-13-24(26(36)28(38)32-20-23-11-5-2-6-12-23)33-27(37)25-14-17-34-18-15-29(31,21-35(25)34)19-22-9-3-1-4-10-22/h1-6,9-12,24-25H,7-8,13-21,30-31H2,(H,32,38)(H,33,37)/t24-,25-,29+/m0/s1
Stored Murcko scaffold
c1ccc(cc1)CN[CH][CH]CN[CH]C2N3N(CC2)CCC(Cc4ccccc4)C3

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
133.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
520.667 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.025
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 · 2184