Structure of molecule 21155

Molecule card · MolClass #21155

2727

2727: 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
21155
InChIKey
ZWJYDBRLGHLMKT-NVQXNPDNSA-N
Canonical SMILES
NC(=N)N4CCCC(CNC(=O)CC(NS(=O)(=O)c1ccc2ccccc2(c1))C(=O)N(CC(=O)O)Cc3ccccc3)C4
Standard InChI
InChI=1S/C30H36N6O6S/c31-30(32)35-14-6-9-22(19-35)17-33-27(37)16-26(29(40)36(20-28(38)39)18-21-7-2-1-3-8-21)34-43(41,42)25-13-12-23-10-4-5-11-24(23)15-25/h1-5,7-8,10-13,15,22,26,34H,6,9,14,16-20H2,(H3,31,32)(H,33,37)(H,38,39)/t22-,26-/m0/s1
Stored Murcko scaffold
[N]([CH]C(NSc1ccc2ccccc2c1)C[CH]NCC3CNCCC3)Cc4ccccc4

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
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
194.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
608.711 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.838
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 · 2727