Structure of molecule 20938

Molecule card · MolClass #20938

2497

2497: 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
20938
InChIKey
ZTECGOSTMUBKKB-SMIHKQSGSA-N
Canonical SMILES
CCOC(=O)CN(NC(=O)OC(C)(C)C)C(=O)C2CCCCC2(C(=O)NC(CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1)
Standard InChI
InChI=1S/C32H49N7O8/c1-5-46-25(40)20-39(38-31(45)47-32(2,3)4)29(44)23-15-10-9-14-22(23)27(42)37-24(16-11-18-36-30(33)34)26(41)28(43)35-19-17-21-12-7-6-8-13-21/h6-8,12-13,22-24H,5,9-11,14-20H2,1-4H3,(H,35,43)(H,37,42)(H,38,45)(H4,33,34,36)/t22-,23-,24+/m1/s1
Stored Murcko scaffold
c1ccc(cc1)CCN[CH][CH]CN[CH]C2CCCCC2

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
15
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
23
CDK 2.12 · 2026-08-19
Topological polar surface area
224.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
659.775 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.082
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 · 2497