Structure of molecule 22637

Molecule card · MolClass #22637

4285

4285: 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
22637
InChIKey
XTMSPOVSESTFFC-PWTLFHGOSA-N
Canonical SMILES
CC(C)CC(NC(=O)C(O)Cc1ccccc1)C(=O)N3C4CCCCC4(CC3(C(=O)NCCC2=CCN(C2)C(=N)N))
Standard InChI
InChI=1S/C31H46N6O4/c1-20(2)16-24(35-29(40)27(38)17-21-8-4-3-5-9-21)30(41)37-25-11-7-6-10-23(25)18-26(37)28(39)34-14-12-22-13-15-36(19-22)31(32)33/h3-5,8-9,13,20,23-27,38H,6-7,10-12,14-19H2,1-2H3,(H3,32,33)(H,34,39)(H,35,40)/t23-,24+,25-,26-,27+/m0/s1
Stored Murcko scaffold
c1ccc(cc1)CC[CH]NC[CH]N2C([CH]NCCC3=CCNC3)CC4CCCCC24

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
151.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
566.736 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.405
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 · 4285