Molecule card · MolClass #20173

1699

1699: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 20173
InChIKey: GONSXYIFCYXXJP-UHFFFAOYSA-N
Canonical SMILES: Nc1noc2ccc(cc12)n6nc(cc6(C(=O)Nc3ccc(cc3(F))n5ccnc5(CN4CCCC4)))C(F)(F)F
Standard InChI: InChI=1S/C26H22F4N8O2/c27-18-12-15(37-10-7-32-23(37)14-36-8-1-2-9-36)3-5-19(18)33-25(39)20-13-22(26(28,29)30)34-38(20)16-4-6-21-17(11-16)24(31)35-40-21/h3-7,10-13H,1-2,8-9,14H2,(H2,31,35)(H,33,39)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]Nc4ccc(cc4)-n5ccnc5CN6CCCC6

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 554.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.851; 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 · 1699