Structure of molecule 23321

Molecule card · MolClass #23321

5004

5004: 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
23321
InChIKey
CMYCLGUBVOAUKS-WIHSUSGWSA-N
Canonical SMILES
CC3CNc1c(cccc1S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2(CO))C3
Standard InChI
InChI=1S/C21H34N6O4S/c1-14-11-15-5-2-8-18(19(15)25-12-14)32(30,31)26-17(7-3-9-24-21(22)23)20(29)27-10-4-6-16(27)13-28/h2,5,8,14,16-17,25-26,28H,3-4,6-7,9-13H2,1H3,(H4,22,23,24)/t14?,16-,17?/m0/s1
Stored Murcko scaffold
S(NC[CH]N1CCCC1)c2cccc3c2NCCC3

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
10
CDK 2.12 · 2026-08-19
Topological polar surface area
171.52 Ų
CDK 2.12 · 2026-08-19
Molecular weight
466.599 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.789
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 · 5004