Structure of molecule 21637

Molecule card · MolClass #21637

3223

3223: 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
21637
InChIKey
HLWKBMWAJJZWIT-UHFFFAOYSA-N
Canonical SMILES
CC(C)Oc1cccc(c1)NC(=O)c3cc2ccc(cc2c(c3)C4CCOC4)C(=N)N
Standard InChI
InChI=1S/C25H27N3O3/c1-15(2)31-21-5-3-4-20(13-21)28-25(29)19-10-16-6-7-17(24(26)27)11-22(16)23(12-19)18-8-9-30-14-18/h3-7,10-13,15,18H,8-9,14H2,1-2H3,(H3,26,27)(H,28,29)
Stored Murcko scaffold
O1CCC(c2cc([CH]Nc3ccccc3)cc4ccccc42)C1

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
97.43 Ų
CDK 2.12 · 2026-08-19
Molecular weight
417.501 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.551
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 · 3223