Structure of molecule 22867

Molecule card · MolClass #22867

4525

4525: 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
22867
InChIKey
QRUHATKTTXZGEA-UHFFFAOYSA-N
Canonical SMILES
CC3CNc1c(cccc1S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCCC2)C3
Standard InChI
InChI=1S/C20H32N6O3S/c1-14-12-15-6-4-8-17(18(15)24-13-14)30(28,29)25-16(7-5-9-23-20(21)22)19(27)26-10-2-3-11-26/h4,6,8,14,16,24-25H,2-3,5,7,9-13H2,1H3,(H4,21,22,23)
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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
151.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
436.573 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.461
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 · 4525