Structure of molecule 23063

Molecule card · MolClass #23063

4732

4732: 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
23063
InChIKey
PYAWZJKUCYAVCR-HNNXBMFYSA-N
Canonical SMILES
NC(=N)NCCCC(NS(=O)(=O)c1cccc(c1)C(F)(F)F)C(=O)N2CCCCC2
Standard InChI
InChI=1S/C18H26F3N5O3S/c19-18(20,21)13-6-4-7-14(12-13)30(28,29)25-15(8-5-9-24-17(22)23)16(27)26-10-2-1-3-11-26/h4,6-7,12,15,25H,1-3,5,8-11H2,(H4,22,23,24)/t15-/m0/s1
Stored Murcko scaffold
S(NC[CH]N1CCCCC1)c2ccccc2

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
136.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
449.493 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.4
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 · 4732