Molecule card · MolClass #20357

1883

1883: 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: 20357
InChIKey: HSCKUOWMBQOWFF-UHFFFAOYSA-N
Canonical SMILES: Cc3nn(c1ccc2onc(N)c2(c1))c4C(=O)N(C(C)=Nc34)c5ccc(cc5)c6ccccc6(CN(C)C)
Standard InChI: InChI=1S/C29H27N7O2/c1-17-26-27(36(32-17)22-13-14-25-24(15-22)28(30)33-38-25)29(37)35(18(2)31-26)21-11-9-19(10-12-21)23-8-6-5-7-20(23)16-34(3)4/h5-15H,16H2,1-4H3,(H2,30,33)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3ncc4N=CN([CH]c43)c5ccc(cc5)-c6ccccc6

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.

3392#21795

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 505.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.481; 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 · 1883