Molecule card · MolClass #20123

1649

1649: 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: 20123
InChIKey: ADGAJIWADBZGQI-UHFFFAOYSA-N
Canonical SMILES: CN(Cc1ccc(cc1)C(=O)Nc3ccc(cc3(C(=O)Nc2ccc(cn2)Cl))Cl)C4=NCCS4
Standard InChI: InChI=1S/C24H21Cl2N5O2S/c1-31(24-27-10-11-34-24)14-15-2-4-16(5-3-15)22(32)29-20-8-6-17(25)12-19(20)23(33)30-21-9-7-18(26)13-28-21/h2-9,12-13H,10-11,14H2,1H3,(H,29,32)(H,28,30,33)
Stored Murcko scaffold: n1ccccc1N[CH]c2ccccc2N[CH]c3ccc(cc3)CNC4=NCCS4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 514.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.785; 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 · 1649