Molecule card · MolClass #20847

2399

2399: 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: 20847
InChIKey: QVZZKXUZNHHNMN-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)C(Cc1ccc(cc1)C(=N)N)=Nc2cc(ccc23)C4(CC4)C(=O)N5CCCC5(CO)
Standard InChI: InChI=1S/C26H29N5O3/c1-30-22-9-8-18(26(10-11-26)25(34)31-12-2-3-19(31)15-32)14-20(22)29-21(24(30)33)13-16-4-6-17(7-5-16)23(27)28/h4-9,14,19,32H,2-3,10-13,15H2,1H3,(H3,27,28)
Stored Murcko scaffold: n1cc(nc2cc(ccc12)C3([CH]N4CCCC4)CC3)Cc5ccccc5

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.

641#19151
3316#21723

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.624; 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 · 2399