Molecule card · MolClass #23333

5016

5016: 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: 23333
InChIKey: RVOLXILWFDNKAK-RUZDIDTESA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CC(NC(=O)CNS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCCCCC4
Standard InChI: InChI=1S/C28H33N5O4S/c29-27(30)22-11-9-20(10-12-22)17-25(28(35)33-15-5-1-2-6-16-33)32-26(34)19-31-38(36,37)24-14-13-21-7-3-4-8-23(21)18-24/h3-4,7-14,18,25,31H,1-2,5-6,15-17,19H2,(H3,29,30)(H,32,34)/t25-/m1/s1
Stored Murcko scaffold: S(NC[CH]NC([CH]N1CCCCCC1)Cc2ccccc2)c3ccc4ccccc4c3

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.

2785#21213

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 535.66 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.426; 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 · 5016