Molecule card · MolClass #23005

4671

4671: 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: 23005
InChIKey: NQOHHJZMUHGHGS-IMMUGOHXSA-N
Canonical SMILES: NC(=N)N4CCCC(CNC(=O)CC(NS(=O)(=O)c1ccc2ccccc2(c1))C(=O)N3CCC(CC3)C(=O)O)C4
Standard InChI: InChI=1S/C27H36N6O6S/c28-27(29)33-11-3-4-18(17-33)16-30-24(34)15-23(25(35)32-12-9-20(10-13-32)26(36)37)31-40(38,39)22-8-7-19-5-1-2-6-21(19)14-22/h1-2,5-8,14,18,20,23,31H,3-4,9-13,15-17H2,(H3,28,29)(H,30,34)(H,36,37)/t18?,23-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)C[CH]NCC2CNCCC2)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.

1155#19644
3630#22022
4070#22429

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 194.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 572.678 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.828; 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 · 4671