Molecule card · MolClass #22480

4122

4122: 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: 22480
InChIKey: Not recorded
Canonical SMILES: CS(=O)(=O)c5ccccc5(c4ccc(NC(=O)c3cc(nn3(c1cccc(c1)c2nnc(N)[nH]2))C(F)(F)F)c(F)c4)
Standard InChI: null
Stored Murcko scaffold: n1nc([nH]c1)-c2cccc(c2)-n3nccc3[CH]Nc4ccc(cc4)-c5ccccc5

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 585.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.304; 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 · 4122