Molecule card · MolClass #22822

4478

4478: 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: 22822
InChIKey: PFVFFXGXQQCNMP-KCHLEUMXSA-N
Canonical SMILES: COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)CCCCCCN
Standard InChI: InChI=1S/C32H46N4O5/c1-23(2)20-26(30(38)36-28(32(40)41-3)22-25-16-10-7-11-17-25)35-31(39)27(21-24-14-8-6-9-15-24)34-29(37)18-12-4-5-13-19-33/h6-11,14-17,23,26-28H,4-5,12-13,18-22,33H2,1-3H3,(H,34,37)(H,35,39)(H,36,38)/t26-,27-,28-/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
3836#22209
4477#22821

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: 22; CDK 2.12 · 2026-08-19
Topological polar surface area: 139.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 566.733 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.357; 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 · 4478