Structure of molecule 20712

Molecule card · MolClass #20712

2260

2260: 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
20712
InChIKey
SFOPNYUEWPEABN-AXTGBIPMSA-N
Canonical SMILES
CCC(C)C(NC(=O)C3CCCN3(C(=O)C(Cc1ccccc1)NC(=O)c2cc(O)ccc2(O)))C(=O)NC(CC)C(=O)O
Standard InChI
InChI=1S/C31H40N4O8/c1-4-18(3)26(29(40)32-22(5-2)31(42)43)34-28(39)24-12-9-15-35(24)30(41)23(16-19-10-7-6-8-11-19)33-27(38)21-17-20(36)13-14-25(21)37/h6-8,10-11,13-14,17-18,22-24,26,36-37H,4-5,9,12,15-16H2,1-3H3,(H,32,40)(H,33,38)(H,34,39)(H,42,43)/t18?,22?,23-,24-,26-/m0/s1
Stored Murcko scaffold
c1ccc(cc1)[CH]NC([CH]N2CCCC2)Cc3ccccc3

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
6
CDK 2.12 · 2026-08-19
Rotatable bonds
17
CDK 2.12 · 2026-08-19
Topological polar surface area
185.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
596.672 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.561
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 · 2260