Molecule card · MolClass #22068

3677

3677: 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: 22068
InChIKey: WNNDWCCTQMTXDK-UHFFFAOYSA-N
Canonical SMILES: CN1CCC(CC1)N2CCN(CC2)C(=O)Cc3csc(n3)NC(=O)c4ccc(Cl)s4
Standard InChI: InChI=1S/C20H26ClN5O2S2/c1-24-6-4-15(5-7-24)25-8-10-26(11-9-25)18(27)12-14-13-29-20(22-14)23-19(28)16-2-3-17(21)30-16/h2-3,13,15H,4-12H2,1H3,(H,22,23,28)
Stored Murcko scaffold: n1c(scc1C[CH]N2CCN(CC2)C3CCNCC3)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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.039 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.596; 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 · 3677