Molecule card · MolClass #19872

1383

1383: 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: 19872
InChIKey: TUNIHBVUZHSPRR-RPBOFIJWSA-N
Canonical SMILES: NC(=N)N1CCC(CC1)CNC(=O)C4CCCN4(C(=O)C(Cc2ccccc2)NS(=O)(=O)Cc3ccccc3)
Standard InChI: InChI=1S/C28H38N6O4S/c29-28(30)33-16-13-22(14-17-33)19-31-26(35)25-12-7-15-34(25)27(36)24(18-21-8-3-1-4-9-21)32-39(37,38)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-25,32H,7,12-20H2,(H3,29,30)(H,31,35)/t24-,25+/m1/s1
Stored Murcko scaffold: S(NC([CH]N1CCCC1[CH]NCC2CCNCC2)Cc3ccccc3)Cc4ccccc4

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.

3265#21678

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 554.706 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.957; 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 · 1383