Molecule card · MolClass #22028

3636

3636: 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: 22028
InChIKey: ITTIYGIDVCHZLR-UHFFFAOYSA-N
Canonical SMILES: CN1CCC(CC1)N2CCN(CC2)C(=O)Cc3csc(n3)NC(=O)c4ccc(cc4)Cl
Standard InChI: InChI=1S/C22H28ClN5O2S/c1-26-8-6-19(7-9-26)27-10-12-28(13-11-27)20(29)14-18-15-31-22(24-18)25-21(30)16-2-4-17(23)5-3-16/h2-5,15,19H,6-14H2,1H3,(H,24,25,30)
Stored Murcko scaffold: n1c(scc1C[CH]N2CCN(CC2)C3CCNCC3)N[CH]c4ccccc4

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: 97.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.01 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.909; 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 · 3636