Structure of molecule 19783

Molecule card · MolClass #19783

1294

1294: 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
19783
InChIKey
RTIPPPQSZNJPDC-UHFFFAOYSA-N
Canonical SMILES
Cc3cc(C(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)n(n3)c4ccc5ccncc5(c4)
Standard InChI
InChI=1S/C26H21N5O3S/c1-17-14-24(31(30-17)22-11-8-18-12-13-28-16-20(18)15-22)26(32)29-21-9-6-19(7-10-21)23-4-2-3-5-25(23)35(27,33)34/h2-16H,1H3,(H,29,32)(H2,27,33,34)
Stored Murcko scaffold
n1ccc2ccc(cc2c1)-n3nccc3[CH]Nc4ccc(cc4)-c5ccccc5

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
128.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
483.544 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.741
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 1294