Molecule card · MolClass #22074

3685

3685: 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: 22074
InChIKey: ZDVWPPSVXOLKIO-UHFFFAOYSA-N
Canonical SMILES: O=C(Cc2csc(NC(=O)c1ccc(Cl)s1)n2)Nc3ccc(cc3(F))N4C=CC=CC4(=O)
Standard InChI: InChI=1S/C21H14ClFN4O3S2/c22-17-7-6-16(32-17)20(30)26-21-24-12(11-31-21)9-18(28)25-15-5-4-13(10-14(15)23)27-8-2-1-3-19(27)29/h1-8,10-11H,9H2,(H,25,28)(H,24,26,30)
Stored Murcko scaffold: n1c(scc1C[CH]Nc2ccc(cc2)N3C=CC=C[CH]3)N[CH]c4sccc4

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: 7; 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: 147.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.945 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.715; 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 · 3685