Structure of molecule 20705

Molecule card · MolClass #20705

2253

2253: 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
20705
InChIKey
XLVQZOYCEFFESK-MFEJXJLPSA-N
Canonical SMILES
CCC(C)C(NC(=O)C(CCCCN)NC(=O)c1cc(O)ccc1(O))C(=O)NC(Cc2ccccc2)C(=O)NC(C)C(=O)O
Standard InChI
InChI=1S/C31H43N5O8/c1-4-18(2)26(30(42)35-24(16-20-10-6-5-7-11-20)29(41)33-19(3)31(43)44)36-28(40)23(12-8-9-15-32)34-27(39)22-17-21(37)13-14-25(22)38/h5-7,10-11,13-14,17-19,23-24,26,37-38H,4,8-9,12,15-16,32H2,1-3H3,(H,33,41)(H,34,39)(H,35,42)(H,36,40)(H,43,44)/t18?,19-,23+,24+,26+/m1/s1
Stored Murcko scaffold
c1ccc(cc1)[CH]NC[CH]NC[CH]NCCc2ccccc2

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
13
CDK 2.12 · 2026-08-19
Hydrogen bond donors
8
CDK 2.12 · 2026-08-19
Rotatable bonds
21
CDK 2.12 · 2026-08-19
Topological polar surface area
220.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
613.703 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.853
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 · 2253