Molecule card · MolClass #21821

3420

3420: 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: 21821
InChIKey: FUNRQCDHJDPRHR-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)c5ccccc5(c4ccc(NC(=O)c3nnnn3(c1ccc2onc(N)c2(c1)))c(F)c4)
Standard InChI: InChI=1S/C22H16FN7O4S/c1-35(32,33)19-5-3-2-4-14(19)12-6-8-17(16(23)10-12)25-22(31)21-26-28-29-30(21)13-7-9-18-15(11-13)20(24)27-34-18/h2-11H,1H3,(H2,24,27)(H,25,31)
Stored Murcko scaffold: n1nc([CH]Nc2ccc(cc2)-c3ccccc3)n(n1)-c4ccc5oncc5c4

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.

2673#21103
3401#21803

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 167.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.472 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.968; 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 · 3420