Structure of molecule 20593

Molecule card · MolClass #20593

2126

2126: 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
20593
InChIKey
MFMDLRMWDRKSBV-ZRBLBEILSA-N
Canonical SMILES
CNC(Cc1ccccc1)C(=O)N4CCCC4(C(=O)NC(CCCNC(=N)N)C(=O)c3nc2ccc(cc2s3)C(=O)OC)
Standard InChI
InChI=1S/C30H37N7O5S/c1-33-22(16-18-8-4-3-5-9-18)28(40)37-15-7-11-23(37)26(39)35-21(10-6-14-34-30(31)32)25(38)27-36-20-13-12-19(29(41)42-2)17-24(20)43-27/h3-5,8-9,12-13,17,21-23,33H,6-7,10-11,14-16H2,1-2H3,(H,35,39)(H4,31,32,34)/t21-,22+,23-/m0/s1
Stored Murcko scaffold
n1c(sc2ccccc12)[CH]CN[CH]C3N([CH]CCc4ccccc4)CCC3

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.

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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
17
CDK 2.12 · 2026-08-19
Topological polar surface area
207.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
607.726 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.155
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 · 2126