Structure of molecule 20956

Molecule card · MolClass #20956

2515

2515: 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
20956
InChIKey
YSHIHBNJUPKMRT-RJGXRXQPSA-N
Canonical SMILES
CC(C)(C)OC(=O)NC(c1ccc2ccccc2(c1))C(=O)N3CCCC3(C(=O)NC(C=O)CCCN=C(N)N)
Standard InChI
InChI=1S/C28H38N6O5/c1-28(2,3)39-27(38)33-23(20-13-12-18-8-4-5-9-19(18)16-20)25(37)34-15-7-11-22(34)24(36)32-21(17-35)10-6-14-31-26(29)30/h4-5,8-9,12-13,16-17,21-23H,6-7,10-11,14-15H2,1-3H3,(H,32,36)(H,33,38)(H4,29,30,31)/t21-,22-,23+/m0/s1
Stored Murcko scaffold
c1ccc2cc(ccc2c1)C[CH]N3CCCC3

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
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
169.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
538.64 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.678
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 · 2515