Molecule card · MolClass #20940

2499

2499: 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: 20940
InChIKey: YWZCPTFDCKPYIP-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2cc(ccc2(c1))C(=O)Nc4ccc5CCN=C(C3CCCC3)c5(c4)
Standard InChI: InChI=1S/C26H26N4O/c27-25(28)20-7-5-19-14-21(8-6-18(19)13-20)26(31)30-22-10-9-16-11-12-29-24(23(16)15-22)17-3-1-2-4-17/h5-10,13-15,17H,1-4,11-12H2,(H3,27,28)(H,30,31)
Stored Murcko scaffold: N1=C(c2cc(ccc2CC1)N[CH]c3ccc4ccccc4c3)C5CCCC5

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.512 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.144; 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 · 2499