Molecule card · MolClass #22969

4633

4633: 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: 22969
InChIKey: OKABZNCKMIVURI-UHFFFAOYSA-N
Canonical SMILES: O=C(CN1C(=O)C(=NC=C1Cl)NCC(F)(F)c2ccccn2)NCc3ccccc3n4cnnc4
Standard InChI: InChI=1S/C22H19ClF2N8O2/c23-18-10-28-20(29-12-22(24,25)17-7-3-4-8-26-17)21(35)33(18)11-19(34)27-9-15-5-1-2-6-16(15)32-13-30-31-14-32/h1-8,10,13-14H,9,11-12H2,(H,27,34)(H,28,29)
Stored Murcko scaffold: n1ncn(c1)-c2ccccc2CN[CH]CN3C=CN=C([CH]3)NCCc4ncccc4

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.

No other molecules currently have this stored scaffold.

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: 117.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.889 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.013; 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 · 4633