Molecule card · MolClass #22045

3653

3653: 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: 22045
InChIKey: GSOJLOAYKBVJEP-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(NCNC(=O)c1ccccc1)c(O)c3(CC(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C25H27N5O3/c1-16-7-12-21(29-15-30-25(33)19-5-3-2-4-6-19)23(32)20(16)13-22(31)28-14-17-8-10-18(11-9-17)24(26)27/h2-12,29,32H,13-15H2,1H3,(H3,26,27)(H,28,31)(H,30,33)
Stored Murcko scaffold: c1ccc(cc1)[CH]NCNc2cccc(c2)C[CH]NCc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.515 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.448; 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 · 3653