Molecule card · MolClass #22087

3701

3701: 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: 22087
InChIKey: BDKLFZCQLLSCKU-UHFFFAOYSA-N
Canonical SMILES: NC(=O)c3nn(c1cccc(c1)C2=NNC(=O)N2)c4C(=O)N(CCc34)c5ccc(cc5)c7ccccc7(CN6CCCC6)
Standard InChI: InChI=1S/C32H30N8O3/c33-29(41)27-26-14-17-39(23-12-10-20(11-13-23)25-9-2-1-6-22(25)19-38-15-3-4-16-38)31(42)28(26)40(37-27)24-8-5-7-21(18-24)30-34-32(43)36-35-30/h1-2,5-13,18H,3-4,14-17,19H2,(H2,33,41)(H2,34,35,36,43)
Stored Murcko scaffold: n1cc2c([CH]N(c3ccc(cc3)-c4ccccc4CN5CCCC5)CC2)n1-c6cccc(c6)C7=NN[CH]N7

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.

3702#22088
3703#22089
3704#22090

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 574.634 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.129; 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 · 3701