Molecule card · MolClass #19389

888

888: 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: 19389
InChIKey: UNSWJELYNVXEDB-UHFFFAOYSA-N
Canonical SMILES: O=C(CN1C(=O)C(=NC=C1Cl)NCC(F)(F)c2ccccn2)NCc3ncccc3n4cnnn4
Standard InChI: InChI=1S/C20H17ClF2N10O2/c21-16-9-27-18(28-11-20(22,23)15-5-1-2-6-25-15)19(35)32(16)10-17(34)26-8-13-14(4-3-7-24-13)33-12-29-30-31-33/h1-7,9,12H,8,10-11H2,(H,26,34)(H,27,28)
Stored Murcko scaffold: n1ncn(n1)-c2cccnc2CN[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: 11; 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: 143.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.865 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.707; 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 · 888