Structure of molecule 18770

Molecule card · MolClass #18770

254

254: 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
18770
InChIKey
HLMOWVJEQDTZRJ-UHFFFAOYSA-N
Canonical SMILES
COc1ccccc1S(=O)(=O)Oc2cc(C)cc(c2)OCCCON=C(N)N
Standard InChI
InChI=1S/C18H23N3O6S/c1-13-10-14(25-8-5-9-26-21-18(19)20)12-15(11-13)27-28(22,23)17-7-4-3-6-16(17)24-2/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H4,19,20,21)
Stored Murcko scaffold
O(Sc1ccccc1)c2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
143.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
409.459 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.351
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 · 254