Molecule card · MolClass #20091

1617

1617: 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: 20091
InChIKey: CCLMTIURLCLNKY-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)Oc5ccc6c2ccccc2n(Cc3ccc4ccc(cc4(c3))C(=N)N)c6(c5)
Standard InChI: InChI=1S/C31H25N5O/c32-30(33)21-4-3-5-24(16-21)37-25-12-13-27-26-6-1-2-7-28(26)36(29(27)17-25)18-19-8-9-20-10-11-22(31(34)35)15-23(20)14-19/h1-17H,18H2,(H3,32,33)(H3,34,35)
Stored Murcko scaffold: O(c1ccccc1)c2ccc3c4ccccc4n(c3c2)Cc5ccc6ccccc6c5

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.

1664#20138

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.564 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.512; 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 · 1617