Molecule card · MolClass #21016

2584

2584: 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: 21016
InChIKey: SDMYJUSGQQHNJQ-UHFFFAOYSA-N
Canonical SMILES: O=C(CN1C(=O)C(=NC=C1Cl)NCC(F)(F)c2cccc[n+]2([O-]))NCc3cc(ccc3n4cncn4)Cl
Standard InChI: InChI=1S/C22H18Cl2F2N8O3/c23-15-4-5-16(33-13-27-12-31-33)14(7-15)8-28-19(35)10-32-18(24)9-29-20(21(32)36)30-11-22(25,26)17-3-1-2-6-34(17)37/h1-7,9,12-13H,8,10-11H2,(H,28,35)(H,29,30)
Stored Murcko scaffold: n1cnn(c1)-c2ccccc2CN[CH]CN3C=CN=C([CH]3)NCCc4cccc[nH+]4

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.

905#20087
901#20960
4497#22839

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 551.334 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.587; 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 · 2584