Molecule card · MolClass #21410

2991

2991: 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: 21410
InChIKey: VNQKECPRYVZURH-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNc3ccc4ccn(c2ccc(cc2)C(=N)N)c4(c3)
Standard InChI: InChI=1S/C23H22N6/c24-22(25)17-3-1-15(2-4-17)14-28-19-8-5-16-11-12-29(21(16)13-19)20-9-6-18(7-10-20)23(26)27/h1-13,28H,14H2,(H3,24,25)(H3,26,27)
Stored Murcko scaffold: c1ccc(cc1)-n2ccc3ccc(cc32)NCc4ccccc4

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.

1600#20074
3916#22283

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.621; 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 · 2991