Molecule card · MolClass #19391

890

890: 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: 19391
InChIKey: QUHSAKGYUHNBMV-UHFFFAOYSA-N
Canonical SMILES: O=C(CN1C(=O)C(=NC=C1Cl)NCC(F)(F)c2ccccn2)NCc3ccccc3n4ccnc4
Standard InChI: InChI=1S/C23H20ClF2N7O2/c24-19-12-30-21(31-14-23(25,26)18-7-3-4-8-28-18)22(35)33(19)13-20(34)29-11-16-5-1-2-6-17(16)32-10-9-27-15-32/h1-10,12,15H,11,13-14H2,(H,29,34)(H,30,31)
Stored Murcko scaffold: n1ccn(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: 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: 104.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 499.901 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.926; 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 · 890