Structure of molecule 23255

Molecule card · MolClass #23255

4933

4933: 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
23255
InChIKey
BRZYOTMFHLERHD-BBWFWOEESA-N
Canonical SMILES
NC(N)=NCCCC(CCl)NC(=O)C2CCCN2(C(=O)C(N)Cc1ccccc1)
Standard InChI
InChI=1S/C20H31ClN6O2/c21-13-15(8-4-10-25-20(23)24)26-18(28)17-9-5-11-27(17)19(29)16(22)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,22H2,(H,26,28)(H4,23,24,25)/t15-,16+,17-/m0/s1
Stored Murcko scaffold
c1ccc(cc1)CC[CH]N2CCCC2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
139.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
422.953 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.964
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 · 4933