Structure of molecule 20590

Molecule card · MolClass #20590

2123

2123: 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
20590
InChIKey
LJZUOIBSYJRCOZ-KMAVCZJNSA-N
Canonical SMILES
CC(C)C(NC(=O)C(Cc1cccnc1)NC(=O)NC(C)c2ccc(F)cc2)C(=O)NC(CCCNC(=N)N)C(=O)c3nccs3
Standard InChI
InChI=1S/C31H40FN9O4S/c1-18(2)25(28(44)39-23(7-5-13-37-30(33)34)26(42)29-36-14-15-46-29)41-27(43)24(16-20-6-4-12-35-17-20)40-31(45)38-19(3)21-8-10-22(32)11-9-21/h4,6,8-12,14-15,17-19,23-25H,5,7,13,16H2,1-3H3,(H,39,44)(H,41,43)(H4,33,34,37)(H2,38,40,45)/t19-,23-,24-,25-/m0/s1
Stored Murcko scaffold
n1cccc(c1)CC([CH]NC[CH]NC[CH]c2nccs2)N[CH]NCc3ccccc3

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
13
CDK 2.12 · 2026-08-19
Hydrogen bond donors
7
CDK 2.12 · 2026-08-19
Rotatable bonds
21
CDK 2.12 · 2026-08-19
Topological polar surface area
232.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
653.773 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.983
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 · 2123