Molecule card · MolClass #20792

2344

2344: 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: 20792
InChIKey: ORMRPHSEUYUJAC-GSDHBNRESA-N
Canonical SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CCCCN)C(=O)NC(CO)Cc2ccccc2
Standard InChI: InChI=1S/C29H42N4O4/c1-21(2)17-25(28(36)31-24(20-34)18-22-11-5-3-6-12-22)33-29(37)26(19-23-13-7-4-8-14-23)32-27(35)15-9-10-16-30/h3-8,11-14,21,24-26,34H,9-10,15-20,30H2,1-2H3,(H,31,36)(H,32,35)(H,33,37)/t24-,25-,26-/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
2354#20802
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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 19; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.669 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.952; 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 · 2344