Structure of molecule 18794

Molecule card · MolClass #18794

279

279: 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
18794
InChIKey
WVYVDJUDSZRKJH-UHFFFAOYSA-N
Canonical SMILES
NC(=NO)c1ccc(cc1)CN(NS(=O)(=O)c2ccc(cc2)c3ccccc3)C(=O)N4CCCCCC4
Standard InChI
InChI=1S/C27H31N5O4S/c28-26(29-34)24-12-10-21(11-13-24)20-32(27(33)31-18-6-1-2-7-19-31)30-37(35,36)25-16-14-23(15-17-25)22-8-4-3-5-9-22/h3-5,8-17,30,34H,1-2,6-7,18-20H2,(H2,28,29)
Stored Murcko scaffold
S(NN([CH]N1CCCCCC1)Cc2ccccc2)c3ccc(cc3)-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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
136.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
521.633 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.128
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 · 279