Structure of molecule 21781

Molecule card · MolClass #21781

3378

3378: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
21781
InChIKey
ZDRVDBOFEUWCDY-RCSZBHJWSA-N
Canonical SMILES
NC(N)=NCCCC(NC(=O)C3CCCN3(C(=O)C(N)Cc1ccc2ccccc2(c1)))C(=O)CCC(=O)N4CCCCC4
Standard InChI
InChI=1S/C32H45N7O4/c33-25(21-22-12-13-23-8-2-3-9-24(23)20-22)31(43)39-19-7-11-27(39)30(42)37-26(10-6-16-36-32(34)35)28(40)14-15-29(41)38-17-4-1-5-18-38/h2-3,8-9,12-13,20,25-27H,1,4-7,10-11,14-19,21,33H2,(H,37,42)(H4,34,35,36)/t25?,26?,27-/m0/s1
Stored Murcko scaffold
c1ccc2cc(ccc2c1)CC[CH]N3CCCC3[CH]NC[CH]CC[CH]N4CCCCC4

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
16
CDK 2.12 · 2026-08-19
Topological polar surface area
177.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
591.745 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.344
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 · 3378