Molecule card · MolClass #22198

3825

3825: 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: 22198
InChIKey: MADWRTMMMLKAEZ-UHFFFAOYSA-N
Canonical SMILES: Cn3c(COc1ccc(cc1)C(=N)N)nc2cc(ccc23)C(=O)N(CC(=O)O)c4ccccc4
Standard InChI: InChI=1S/C25H23N5O4/c1-29-21-12-9-17(25(33)30(14-23(31)32)18-5-3-2-4-6-18)13-20(21)28-22(29)15-34-19-10-7-16(8-11-19)24(26)27/h2-13H,14-15H2,1H3,(H3,26,27)(H,31,32)
Stored Murcko scaffold: [N]([CH]c1ccc2[nH]c(nc2c1)COc3ccccc3)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 134.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.195; 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 · 3825