Molecule card · MolClass #20829

2381

2381: 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: 20829
InChIKey: BOCKSIHTPVVLBQ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccccc1c3ccc4c(C)cc(Nc2ccc(cc2)C(=N)N)nc4(c3)
Standard InChI: InChI=1S/C24H22N4/c1-15-5-3-4-6-20(15)18-9-12-21-16(2)13-23(28-22(21)14-18)27-19-10-7-17(8-11-19)24(25)26/h3-14H,1-2H3,(H3,25,26)(H,27,28)
Stored Murcko scaffold: n1c(ccc2ccc(cc12)-c3ccccc3)Nc4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.459 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.489; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2381