Molecule card · MolClass #19360

854

854: 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: 19360
InChIKey: ZTBSRVFCHBNOEV-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c4ccc3c(ccn3(CCCCn2ccc1cc(ccc12)C(=N)N))c4
Standard InChI: InChI=1S/C22H24N6/c23-21(24)17-3-5-19-15(13-17)7-11-27(19)9-1-2-10-28-12-8-16-14-18(22(25)26)4-6-20(16)28/h3-8,11-14H,1-2,9-10H2,(H3,23,24)(H3,25,26)
Stored Murcko scaffold: c1ccc2c(c1)ccn2CCCCn3ccc4ccccc43

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.684; 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 · 854