Molecule card · MolClass #22868

4526

4526: 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: 22868
InChIKey: SRJFMCQYJFRTOX-XMHGGMMESA-N
Canonical SMILES: COc1cccc(c1)c2ccc(cc2)C(=O)NC(C=Cc3ccccc3)C(Cc4cccc(c4)C(=N)N)C(=O)OC
Standard InChI: InChI=1S/C34H33N3O4/c1-40-29-13-7-11-27(22-29)25-15-17-26(18-16-25)33(38)37-31(19-14-23-8-4-3-5-9-23)30(34(39)41-2)21-24-10-6-12-28(20-24)32(35)36/h3-20,22,30-31H,21H2,1-2H3,(H3,35,36)(H,37,38)/b19-14+
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
2760#21188
2807#21235
3195#21612
4019#22380
4379#22727
4673#23007
4866#23191
5002#23319

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 547.645 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.906; 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 · 4526