Molecule card · MolClass #20197

1723

1723: 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: 20197
InChIKey: HOMLILSZEAMAIN-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2c(c1)c(cs2)C(CC(=O)Nc3ccc(cc3)n5cnc4ccccc45)Cc6ccccc6
Standard InChI: InChI=1S/C32H27N5OS/c33-32(34)22-10-15-30-26(17-22)27(19-39-30)23(16-21-6-2-1-3-7-21)18-31(38)36-24-11-13-25(14-12-24)37-20-35-28-8-4-5-9-29(28)37/h1-15,17,19-20,23H,16,18H2,(H3,33,34)(H,36,38)
Stored Murcko scaffold: n1cn(-c2ccc(cc2)N[CH]CC(c3csc4ccccc43)Cc5ccccc5)c6ccccc16

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 529.657 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.428; 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 · 1723