Structure of molecule 20029

Molecule card · MolClass #20029

1549

1549: 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
20029
InChIKey
DSBAJYNIVIRLCB-ZRBLBEILSA-N
Canonical SMILES
CNC(Cc1ccccc1)C(=O)N4CCCC4(C(=O)NC(CCCN=C(N)N)C(=O)c2nc(O)c3ccccc3(n2))
Standard InChI
InChI=1S/C29H36N8O4/c1-32-22(17-18-9-3-2-4-10-18)28(41)37-16-8-14-23(37)27(40)35-21(13-7-15-33-29(30)31)24(38)25-34-20-12-6-5-11-19(20)26(39)36-25/h2-6,9-12,21-23,32H,7-8,13-17H2,1H3,(H,35,40)(H4,30,31,33)(H,34,36,39)/t21-,22+,23-/m0/s1
Stored Murcko scaffold
n1cc2ccccc2nc1[CH]CN[CH]C3N([CH]CCc4ccccc4)CCC3

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
5
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
188.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
560.648 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.489
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 · 1549