Molecule card · MolClass #20670

2211

2211: 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: 20670
InChIKey: FIEBKYPGBVXLIX-UHFFFAOYSA-N
Canonical SMILES: NCC1CCN(CC1)C(=O)NCCCCNC(=O)OCc2ccc(cc2)COC(=O)NCCCCNC(=O)N3CCC(CN)CC3
Standard InChI: InChI=1S/C32H54N8O6/c33-21-25-9-17-39(18-10-25)29(41)35-13-1-3-15-37-31(43)45-23-27-5-7-28(8-6-27)24-46-32(44)38-16-4-2-14-36-30(42)40-19-11-26(22-34)12-20-40/h5-8,25-26H,1-4,9-24,33-34H2,(H,35,41)(H,36,42)(H,37,43)(H,38,44)
Stored Murcko scaffold: O([CH]NCCCCN[CH]N1CCCCC1)Cc2ccc(cc2)CO[CH]NCCCCN[CH]N3CCCCC3

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: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 24; CDK 2.12 · 2026-08-19
Topological polar surface area: 193.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 646.822 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.08; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2211