Molecule card · MolClass #22394

4034

4034: 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: 22394
InChIKey: ZBOHPZBQBYFWDK-UHFFFAOYSA-N
Canonical SMILES: CC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4C(=O)c5ccccc5(C(=O)c4(c3))
Standard InChI: InChI=1S/C30H30N4O5S/c1-18-11-13-34(14-12-18)30(37)26(16-19-5-4-6-20(15-19)29(31)32)33-40(38,39)21-9-10-24-25(17-21)28(36)23-8-3-2-7-22(23)27(24)35/h2-10,15,17-18,26,33H,11-14,16H2,1H3,(H3,31,32)
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)Cc2ccccc2)c3ccc4cc5ccccc5cc4c3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.65 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.224; 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 · 4034