Molecule card · MolClass #19787

1298

1298: 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: 19787
InChIKey: BMFFYWXKKIEIIA-XMHGGMMESA-N
Canonical SMILES: NC(=N)c1cccc(c1)CC(C(=O)O)C(C=Cc2ccccc2)NC(=O)c3ccc(cc3)c4ccccc4
Standard InChI: InChI=1S/C32H29N3O3/c33-30(34)27-13-7-10-23(20-27)21-28(32(37)38)29(19-14-22-8-3-1-4-9-22)35-31(36)26-17-15-25(16-18-26)24-11-5-2-6-12-24/h1-20,28-29H,21H2,(H3,33,34)(H,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
1331#19820
2753#21181
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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 503.592 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.67; 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 · 1298