Molecule card · MolClass #21073

2643

2643: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 21073
InChIKey: OWTAUUCOCLKTMY-QGZVFWFLSA-N
Canonical SMILES: NC(=N)NC(=O)CCNOC(=O)CN(C1CCCC1)C(=O)C(CC2CCCCC2)NCC(=O)O
Standard InChI: InChI=1S/C22H38N6O6/c23-22(24)27-18(29)10-11-26-34-20(32)14-28(16-8-4-5-9-16)21(33)17(25-13-19(30)31)12-15-6-2-1-3-7-15/h15-17,25-26H,1-14H2,(H,30,31)(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.

1121#19610
2818#21246
3380#21783
4664#22998

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.575 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.317; 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 · 2643