Structure of molecule 18996

Molecule card · MolClass #18996

483

483: 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
18996
InChIKey
QUNACQFZAUTQJP-UHFFFAOYSA-N
Canonical SMILES
CC2(C)(C1CCC2(CS(=O)(=O)N=C(N)N)(C(=O)C1))
Standard InChI
InChI=1S/C11H19N3O3S/c1-10(2)7-3-4-11(10,8(15)5-7)6-18(16,17)14-9(12)13/h7H,3-6H2,1-2H3,(H4,12,13,14)
Stored Murcko scaffold
[CH]1CC2CCC1C2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
123.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
273.353 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.345
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 · 483