Molecule card · MolClass #18640

123

123: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 18640
InChIKey: ABSCVYAEKFIXFO-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(Nc1cccc(c1)OCCNc2ccncc2)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C23H21N3O3S/c27-30(28,23-9-8-18-4-1-2-5-19(18)16-23)26-21-6-3-7-22(17-21)29-15-14-25-20-10-12-24-13-11-20/h1-13,16-17,26H,14-15H2,(H,24,25)
Stored Murcko scaffold: n1ccc(cc1)NCCOc2cccc(c2)NSc3ccc4ccccc4c3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 419.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.102; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 123