Structure of molecule 19129

Molecule card · MolClass #19129

619

619: 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
19129
InChIKey
ZZLHKGIGMFVTHQ-UHFFFAOYSA-N
Canonical SMILES
CN3C(=O)C(Cc1ccc(cc1)C(=N)N)=Nc2cc(ccc23)C(C)(C)C(=O)N4CCCCC4
Standard InChI
InChI=1S/C26H31N5O2/c1-26(2,25(33)31-13-5-4-6-14-31)19-11-12-22-20(16-19)29-21(24(32)30(22)3)15-17-7-9-18(10-8-17)23(27)28/h7-12,16H,4-6,13-15H2,1-3H3,(H3,27,28)
Stored Murcko scaffold
n1cc(nc2cc(ccc12)C[CH]N3CCCCC3)Cc4ccccc4

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
102.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
445.558 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.994
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 · 619