Molecule card · MolClass #22497

4140

4140: 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: 22497
InChIKey: NGDOXVCRDUGIHC-UHFFFAOYSA-N
Canonical SMILES: CC3=CN=C(NCC(F)(F)c1ccc(F)cc1)C(=O)N3(CC(=O)NCc2cnc(N)cn2)
Standard InChI: InChI=1S/C20H20F3N7O2/c1-12-6-28-18(29-11-20(22,23)13-2-4-14(21)5-3-13)19(32)30(12)10-17(31)27-8-15-7-26-16(24)9-25-15/h2-7,9H,8,10-11H2,1H3,(H2,24,26)(H,27,31)(H,28,29)
Stored Murcko scaffold: n1ccnc(c1)CN[CH]CN2C=CN=C([CH]2)NCCc3ccccc3

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.

4138#22496
4600#22940

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.54; 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 · 4140