Molecule card · MolClass #21612

3195

3195: 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: 21612
InChIKey: CIJBLVOZDMZNJK-YDSCLTKRSA-N
Canonical SMILES: COC(=O)C(Cc1cccc(c1)C(=N)N)C(C=Cc2ccccc2)NC(=O)c3ccc(cc3)c4ccccc4
Standard InChI: InChI=1S/C33H31N3O3/c1-39-33(38)29(22-24-11-8-14-28(21-24)31(34)35)30(20-15-23-9-4-2-5-10-23)36-32(37)27-18-16-26(17-19-27)25-12-6-3-7-13-25/h2-21,29-30H,22H2,1H3,(H3,34,35)(H,36,37)/b20-15+/t29-,30-/m1/s1
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
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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.619 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.991; 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 · 3195