Molecule card · MolClass #20757

2308

2308: 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: 20757
InChIKey: MAEITLFHBBOJEY-QRRGNZNSSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)NC(=O)CC2CCN(CC2)C(=O)OC3CCCC(CCC3)OC(=O)N4CCN(CC4)C(=O)NCCC5CCNCC5
Standard InChI: InChI=1S/C36H56N8O6/c37-33(38)28-7-9-29(10-8-28)41-32(45)25-27-14-19-43(20-15-27)35(47)49-30-3-1-5-31(6-2-4-30)50-36(48)44-23-21-42(22-24-44)34(46)40-18-13-26-11-16-39-17-12-26/h7-10,26-27,30-31,39H,1-6,11-25H2,(H3,37,38)(H,40,46)(H,41,45)/t30-,31+
Stored Murcko scaffold: O([CH]N1CCN([CH]NCCC2CCNCC2)CC1)C3CCCC(O[CH]N4CCC(C[CH]Nc5ccccc5)CC4)CCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 182.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 696.881 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.874; 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 · 2308