Structure of molecule 18751

Molecule card · MolClass #18751

227

227: 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
18751
InChIKey
CSIQCPWSVYQHRQ-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)S(=O)(=O)C=3C=C(C)N(CC(=O)NCc2ccc(N)nc2(C))C(=O)C=3(N)
Standard InChI
InChI=1S/C22H25N5O4S/c1-13-4-7-17(8-5-13)32(30,31)18-10-14(2)27(22(29)21(18)24)12-20(28)25-11-16-6-9-19(23)26-15(16)3/h4-10H,11-12,24H2,1-3H3,(H2,23,26)(H,25,28)
Stored Murcko scaffold
n1cccc(c1)CN[CH]CN2C=CC(Sc3ccccc3)=C[CH]2

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
156.86 Ų
CDK 2.12 · 2026-08-19
Molecular weight
455.532 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.282
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 · 227