Molecule card · MolClass #21175

2747

2747: 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: 21175
InChIKey: RXIJDKPKDDXBLF-UHFFFAOYSA-N
Canonical SMILES: Cn4cc(CC(=O)Nc1ccc(cn1)c2ccccc2S(N)(=O)=O)c3cc(ccc34)C(=N)N
Standard InChI: InChI=1S/C23H22N6O3S/c1-29-13-16(18-10-14(23(24)25)6-8-19(18)29)11-22(30)28-21-9-7-15(12-27-21)17-4-2-3-5-20(17)33(26,31)32/h2-10,12-13H,11H2,1H3,(H3,24,25)(H2,26,31,32)(H,27,28,30)
Stored Murcko scaffold: n1cc(ccc1N[CH]Cc2c[nH]c3ccccc32)-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.

1287#19776

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.702; 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 · 2747