Molecule card · MolClass #23007

4673

4673: 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: 23007
InChIKey: AAXSMTSTCQSEEA-LDADJPATSA-N
Canonical SMILES: COC(=O)C(Cc1cccc(c1)C(=N)N)C(C=Cc2ccccc2)NC(=O)c3ccc(cc3)c4ccc(OC)c(c4)OC
Standard InChI: InChI=1S/C35H35N3O5/c1-41-31-19-17-27(22-32(31)42-2)25-13-15-26(16-14-25)34(39)38-30(18-12-23-8-5-4-6-9-23)29(35(40)43-3)21-24-10-7-11-28(20-24)33(36)37/h4-20,22,29-30H,21H2,1-3H3,(H3,36,37)(H,38,39)/b18-12+
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
4526#22868
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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 577.671 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.553; 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 · 4673