Molecule card · MolClass #22090

3704

3704: 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: 22090
InChIKey: DBOPERRYUICVTA-UHFFFAOYSA-N
Canonical SMILES: Cc3nn(c1cccc(c1)C2=NNC(=O)N2)c4C(=O)N(CCc34)c5ccc(cc5)c7ccccc7(CN6CCCC6)
Standard InChI: InChI=1S/C32H31N7O2/c1-21-27-15-18-38(25-13-11-22(12-14-25)28-10-3-2-7-24(28)20-37-16-4-5-17-37)31(40)29(27)39(36-21)26-9-6-8-23(19-26)30-33-32(41)35-34-30/h2-3,6-14,19H,4-5,15-18,20H2,1H3,(H2,33,34,35,41)
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.

3701#22087
3702#22088
3703#22089

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 545.635 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.505; 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 · 3704