Structure of molecule 19918

Molecule card · MolClass #19918

1429

1429: 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
19918
InChIKey
JBXPBUBPPSOBQS-UHFFFAOYSA-N
Canonical SMILES
NC(=N)c1cccc(c1)n4cccc4(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O)
Standard InChI
InChI=1S/C24H21N5O3S/c25-23(26)17-5-3-6-19(15-17)29-14-4-8-21(29)24(30)28-18-12-10-16(11-13-18)20-7-1-2-9-22(20)33(27,31)32/h1-15H,(H3,25,26)(H,28,30)(H2,27,31,32)
Stored Murcko scaffold
c1ccc(cc1)-c2ccc(cc2)N[CH]c3cccn3-c4ccccc4

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
152.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
459.522 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.682
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 · 1429