Molecule card · MolClass #22233

3862

3862: 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: 22233
InChIKey: ZQBIZNIEVSXBPJ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)N4CCCCN(C2CCN(CC2)Cc3cccs3)C4(=O)
Standard InChI: InChI=1S/C22H29N5OS/c23-21(24)17-5-3-6-19(15-17)27-11-2-1-10-26(22(27)28)18-8-12-25(13-9-18)16-20-7-4-14-29-20/h3-7,14-15,18H,1-2,8-13,16H2,(H3,23,24)
Stored Murcko scaffold: s1cccc1CN2CCC(N3[CH]N(c4ccccc4)CCCC3)CC2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.484; 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 · 3862