Structure of molecule 20052

Molecule card · MolClass #20052

1577

1577: 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
20052
InChIKey
HKLXVLDFJWIKOS-HKAKYLBBSA-N
Canonical SMILES
Cn1cc2CC(CCc2(n1))NC(=O)C5CCCN5(C(=O)C(CC3CCCCC3)NS(=O)(=O)Cc4ccccc4)
Standard InChI
InChI=1S/C29H41N5O4S/c1-33-19-23-18-24(14-15-25(23)31-33)30-28(35)27-13-8-16-34(27)29(36)26(17-21-9-4-2-5-10-21)32-39(37,38)20-22-11-6-3-7-12-22/h3,6-7,11-12,19,21,24,26-27,32H,2,4-5,8-10,13-18,20H2,1H3,(H,30,35)/t24?,26-,27+/m1/s1
Stored Murcko scaffold
n1[nH]cc2c1CCC(N[CH]C3N([CH]C(NSCc4ccccc4)CC5CCCCC5)CCC3)C2

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
121.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
555.734 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.076
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 · 1577