Structure of molecule 21257

Molecule card · MolClass #21257

2830

2830: 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
21257
InChIKey
PRMSFVUWLBPPLY-UHFFFAOYSA-N
Canonical SMILES
NC(=N)c1cccc(c1)CN2CCN(CC2(=O))S(=O)(=O)c4cc3ccc(cc3s4)Cl
Standard InChI
InChI=1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)
Stored Murcko scaffold
s1c(SN2C[CH]N(Cc3ccccc3)CC2)cc4ccccc14

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
144.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
462.976 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.556
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 · 2830