Molecule card · MolClass #21181

2753

2753: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 21181
InChIKey: RBJXGXOXVKHFAX-LTGZKZEYSA-N
Canonical SMILES: CCOc4ccccc4(c1ccc(cc1)C(=O)NC(C=Cc2ccccc2)C(Cc3cccc(c3)C(=N)N)C(=O)OC)
Standard InChI: InChI=1S/C35H35N3O4/c1-3-42-32-15-8-7-14-29(32)26-17-19-27(20-18-26)34(39)38-31(21-16-24-10-5-4-6-11-24)30(35(40)41-2)23-25-12-9-13-28(22-25)33(36)37/h4-22,30-31H,3,23H2,1-2H3,(H3,36,37)(H,38,39)/b21-16+
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
2758#21186
2760#21188
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: 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: 114.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 561.671 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.329; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2753