Structure of molecule 20764

Molecule card · MolClass #20764

2315

2315: 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
20764
InChIKey
WQGWVEZZZYOFGD-VXNXHJTFSA-O
Canonical SMILES
CC(=O)NC(CC1CCCCC1)C(=O)N3CCCC3(C(=O)NC(CCCN=C(N)N)C(=O)C[n+]2ccccc2)
Standard InChI
InChI=1S/C28H43N7O4/c1-20(36)32-23(18-21-10-4-2-5-11-21)27(39)35-17-9-13-24(35)26(38)33-22(12-8-14-31-28(29)30)25(37)19-34-15-6-3-7-16-34/h3,6-7,15-16,21-24H,2,4-5,8-14,17-19H2,1H3,(H5-,29,30,31,32,33,36,38)/p+1/t22-,23+,24-/m0/s1
Stored Murcko scaffold
c1cc[n+](cc1)C[CH]CN[CH]C2N([CH]CCC3CCCCC3)CCC2

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
16
CDK 2.12 · 2026-08-19
Topological polar surface area
163.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
542.695 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.237
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 · 2315