Structure of molecule 22975

Molecule card · MolClass #22975

4640

4640: 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
22975
InChIKey
GBNKGLWEDJOYBL-XSRYCBBQSA-N
Canonical SMILES
NC(=N)NCCCC(C=O)NC(=O)C3CCCN3(C(=O)C2NCCc1ccccc12)
Standard InChI
InChI=1S/C21H30N6O3/c22-21(23)25-10-3-6-15(13-28)26-19(29)17-8-4-12-27(17)20(30)18-16-7-2-1-5-14(16)9-11-24-18/h1-2,5,7,13,15,17-18,24H,3-4,6,8-12H2,(H,26,29)(H4,22,23,25)/t15?,17-,18+/m0/s1
Stored Murcko scaffold
c1ccc2c(c1)CCNC2[CH]N3CCCC3

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
140.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
414.502 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.562
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 4640