Molecule card · MolClass #20084

1610

1610: 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: 20084
InChIKey: JSNQWVTZRUUWMP-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNc3ccc4ccn(Cc2ccc(cc2)C(=N)N)c4(c3)
Standard InChI: InChI=1S/C24H24N6/c25-23(26)19-5-1-16(2-6-19)14-29-21-10-9-18-11-12-30(22(18)13-21)15-17-3-7-20(8-4-17)24(27)28/h1-13,29H,14-15H2,(H3,25,26)(H3,27,28)
Stored Murcko scaffold: c1ccc(cc1)CNc2ccc3ccn(c3c2)Cc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.765; 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 · 1610