Structure of molecule 19853

Molecule card · MolClass #19853

1364

1364: 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
19853
InChIKey
ZWUFFLCHMLJDOS-UHFFFAOYSA-N
Canonical SMILES
CC3=CN=C(NCCc1ccccc1)C(=O)N3(CC(=O)NCc2cccnc2(C))
Standard InChI
InChI=1S/C22H25N5O2/c1-16-13-26-21(24-12-10-18-7-4-3-5-8-18)22(29)27(16)15-20(28)25-14-19-9-6-11-23-17(19)2/h3-9,11,13H,10,12,14-15H2,1-2H3,(H,24,26)(H,25,28)
Stored Murcko scaffold
n1cccc(c1)CN[CH]CN2C=CN=C([CH]2)NCCc3ccccc3

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
9
CDK 2.12 · 2026-08-19
Topological polar surface area
86.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
391.467 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.621
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 · 1364