Structure of molecule 19351

Molecule card · MolClass #19351

845

845: 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
19351
InChIKey
CHQNQZTUBMLBST-VWLOTQADSA-N
Canonical SMILES
NC(=N)c1cccc(c1)C(=O)NC(Cc2ccccc2)C(=O)Nc3ccc(cc3)c4ccccc4S(N)(=O)=O
Standard InChI
InChI=1S/C29H27N5O4S/c30-27(31)21-9-6-10-22(18-21)28(35)34-25(17-19-7-2-1-3-8-19)29(36)33-23-15-13-20(14-16-23)24-11-4-5-12-26(24)39(32,37)38/h1-16,18,25H,17H2,(H3,30,31)(H,33,36)(H,34,35)(H2,32,37,38)/t25-/m0/s1
Stored Murcko scaffold
c1ccc(cc1)[CH]NC([CH]Nc2ccc(cc2)-c3ccccc3)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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
176.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
541.623 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.145
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 · 845