Molecule card · MolClass #20434

1963

1963: 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: 20434
InChIKey: VTUJEKULEDMDSE-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)C(=O)NCCN4C(=O)C(NC2CCC2)=NC(=C4(c3cccc(N)c3))Cl
Standard InChI: InChI=1S/C24H26ClN7O2/c25-20-19(16-3-1-4-17(26)13-16)32(24(34)22(31-20)30-18-5-2-6-18)12-11-29-23(33)15-9-7-14(8-10-15)21(27)28/h1,3-4,7-10,13,18H,2,5-6,11-12,26H2,(H3,27,28)(H,29,33)(H,30,31)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NC3CCC3)CCN[CH]c4ccccc4

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.963 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.382; 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 · 1963