Structure of molecule 20502

Molecule card · MolClass #20502

2031

2031: 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
20502
InChIKey
XDGJULCHQKKSJH-IHPCNDPISA-N
Canonical SMILES
NC(=N)NCCCC(NC(=O)C2CCC1CN(CC(=O)N12)C(=O)CCOc3ccccc3)C(=O)c4nccs4
Standard InChI
InChI=1S/C26H33N7O5S/c27-26(28)30-11-4-7-19(23(36)25-29-12-14-39-25)31-24(37)20-9-8-17-15-32(16-22(35)33(17)20)21(34)10-13-38-18-5-2-1-3-6-18/h1-3,5-6,12,14,17,19-20H,4,7-11,13,15-16H2,(H,31,37)(H4,27,28,30)/t17-,19-,20-/m0/s1
Stored Murcko scaffold
n1ccsc1[CH]CN[CH]C2N3[CH]CN([CH]CCOc4ccccc4)CC3CC2

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
199.05 Ų
CDK 2.12 · 2026-08-19
Molecular weight
555.651 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.323
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 · 2031