Structure of molecule 19473

Molecule card · MolClass #19473

457

457: 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
19473
InChIKey
CFLWQDYWSOLXMN-UHFFFAOYSA-N
Canonical SMILES
Cc4nc(N)ccc4(CNC(=O)CN2C(=O)C(=CC=C2(C1CC1))NS(=O)(=O)Cc3ccc(cc3)Cl)
Standard InChI
InChI=1S/C24H26ClN5O4S/c1-15-18(6-11-22(26)28-15)12-27-23(31)13-30-21(17-4-5-17)10-9-20(24(30)32)29-35(33,34)14-16-2-7-19(25)8-3-16/h2-3,6-11,17,29H,4-5,12-14H2,1H3,(H2,26,28)(H,27,31)
Stored Murcko scaffold
n1cccc(c1)CN[CH]CN2[CH]C(=CC=C2C3CC3)NSCc4ccccc4

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
142.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
516.014 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.388
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 · 457