Molecule card · MolClass #20802

2354

2354: 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: 20802
InChIKey: RWEITUQSTIKAJV-SDHOMARFSA-N
Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CCCN
Standard InChI: InChI=1S/C29H40N4O5/c1-20(2)17-23(27(35)33-25(29(37)38-3)19-22-13-8-5-9-14-22)32-28(36)24(31-26(34)15-10-16-30)18-21-11-6-4-7-12-21/h4-9,11-14,20,23-25H,10,15-19,30H2,1-3H3,(H,31,34)(H,32,36)(H,33,35)/t23-,24-,25-/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
2363#20811
2544#20978
3194#21611
3302#21712
3836#22209
4477#22821
4478#22822

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 524.653 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.072; 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 · 2354