Molecule card · MolClass #22209

3836

3836: 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: 22209
InChIKey: XTWIRQYSJDGQJL-QKDODKLFSA-N
Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CCCCCN=C(N)N
Standard InChI: InChI=1S/C32H46N6O5/c1-22(2)19-25(29(40)38-27(31(42)43-3)21-24-15-9-5-10-16-24)37-30(41)26(20-23-13-7-4-8-14-23)36-28(39)17-11-6-12-18-35-32(33)34/h4-5,7-10,13-16,22,25-27H,6,11-12,17-21H2,1-3H3,(H,36,39)(H,37,41)(H,38,40)(H4,33,34,35)/t25-,26-,27-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]NC[CH]NCCc2ccccc2

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.

590#19100
593#19103
2243#20695
2344#20792
2354#20802
2363#20811
2544#20978
3194#21611
3302#21712
4477#22821
4478#22822

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 178 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 594.746 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.51; 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 · 3836