Molecule card · MolClass #19610

1121

1121: 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: 19610
InChIKey: CESKOFPWUJQXDU-QGZVFWFLSA-N
Canonical SMILES: NC(=N)NC(=O)CCNC(=O)CN(C1CCCC1)C(=O)C(CC2CCCCC2)NCC(=O)O
Standard InChI: InChI=1S/C22H38N6O5/c23-22(24)27-18(29)10-11-25-19(30)14-28(16-8-4-5-9-16)21(33)17(26-13-20(31)32)12-15-6-2-1-3-7-15/h15-17,26H,1-14H2,(H,25,30)(H,31,32)(H4,23,24,27,29)/t17-/m1/s1
Stored Murcko scaffold: [N]([CH]CCC1CCCCC1)C2CCCC2

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.

2643#21073
2818#21246
3380#21783
4664#22998

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.575 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.842; 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 · 1121