Molecule card · MolClass #20098

1624

1624: 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: 20098
InChIKey: GIXKBVCWMSZXME-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2ccc(cc2(c1))Cn4c6ccccc6(c3ccc(cc34)OC5CCNCC5)
Standard InChI: InChI=1S/C29H28N4O/c30-29(31)21-8-7-20-6-5-19(15-22(20)16-21)18-33-27-4-2-1-3-25(27)26-10-9-24(17-28(26)33)34-23-11-13-32-14-12-23/h1-10,15-17,23,32H,11-14,18H2,(H3,30,31)
Stored Murcko scaffold: O(c1ccc2c3ccccc3n(c2c1)Cc4ccc5ccccc5c4)C6CCNCC6

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.

2997#21416

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.56 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.493; 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 · 1624