Molecule card · MolClass #21188

2760

2760: 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: 21188
InChIKey: BMXLIXIFYFUVHD-XSFVSMFZSA-N
Canonical SMILES: NC(=N)c4cccc(CCC(C=Cc1ccccc1)NC(=O)c2ccc(cc2)c3ccccc3)c4
Standard InChI: InChI=1S/C31H29N3O/c32-30(33)28-13-7-10-24(22-28)15-21-29(20-14-23-8-3-1-4-9-23)34-31(35)27-18-16-26(17-19-27)25-11-5-2-6-12-25/h1-14,16-20,22,29H,15,21H2,(H3,32,33)(H,34,35)/b20-14+
Stored Murcko scaffold: c1ccc(cc1)C=CC(N[CH]c2ccc(cc2)-c3ccccc3)CCc4ccccc4

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.

1262#19751
1266#19755
1270#19759
1279#19768
1292#19781
1296#19785
1298#19787
1331#19820
2753#21181
2758#21186
2807#21235
3195#21612
4019#22380
4379#22727
4526#22868
4673#23007
4866#23191
5002#23319

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.583 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.618; 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 · 2760