Molecule card · MolClass #20585

877

877: 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: 20585
InChIKey: DHOBJWJXJBHSOA-UHFFFAOYSA-N
Canonical SMILES: O=C(CN1C(=O)C(=NC=C1Cl)NCC(F)(F)c2cccc[n+]2([O-]))NCc3ccccc3n4cnnn4
Standard InChI: InChI=1S/C21H18ClF2N9O3/c22-17-10-26-19(27-12-21(23,24)16-7-3-4-8-33(16)36)20(35)31(17)11-18(34)25-9-14-5-1-2-6-15(14)32-13-28-29-30-32/h1-8,10,13H,9,11-12H2,(H,25,34)(H,26,27)
Stored Murcko scaffold: n1ncn(n1)-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.

895#21732
4969#23289
4397#23419

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 144.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.877 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.435; 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 · 877