Molecule card · MolClass #19138

628

628: 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: 19138
InChIKey: OLEHBYNENBSTHW-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1c2ccc3c(C)cc(nc3(c2))Oc4ccc(cc4)C(=N)N)C(=O)NCC(=O)O
Standard InChI: InChI=1S/C27H24N4O4/c1-15-3-4-19(27(34)30-14-25(32)33)12-22(15)18-7-10-21-16(2)11-24(31-23(21)13-18)35-20-8-5-17(6-9-20)26(28)29/h3-13H,14H2,1-2H3,(H3,28,29)(H,30,34)(H,32,33)
Stored Murcko scaffold: n1c(Oc2ccccc2)ccc3ccc(cc13)-c4ccccc4

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.

626#19136
650#19160
4961#23281

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.379; 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 · 628