Molecule card · MolClass #23187

4862

4862: 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: 23187
InChIKey: WIFYBFGHOLZHDA-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c4cccc(CNC(=O)CN3C(=O)C(NCCc1ccccc1)=NC=C3(c2ccccc2))c4
Standard InChI: InChI=1S/C28H28N6O2/c29-26(30)23-13-7-10-21(16-23)17-32-25(35)19-34-24(22-11-5-2-6-12-22)18-33-27(28(34)36)31-15-14-20-8-3-1-4-9-20/h1-13,16,18H,14-15,17,19H2,(H3,29,30)(H,31,33)(H,32,35)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NCCc3ccccc3)C[CH]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.

634#19144
1164#19653
1168#19657
1189#19678
1197#19686
1199#19688
1214#19703
1215#19704
1228#19717
1239#19728
1240#19729
2677#21107
2688#21117
2691#21120
2708#21136
2709#21137
2720#21148
2741#21169
3189#21606
3234#21648

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.562 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.885; 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 · 4862