Molecule card · MolClass #19947

1459

1459: 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: 19947
InChIKey: CEPPRMSISLCFFG-UHFFFAOYSA-N
Canonical SMILES: Cc4nc(c1cccc(c1)C(=N)N)c(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O)s4
Standard InChI: InChI=1S/C24H21N5O3S2/c1-14-28-21(16-5-4-6-17(13-16)23(25)26)22(33-14)24(30)29-18-11-9-15(10-12-18)19-7-2-3-8-20(19)34(27,31)32/h2-13H,1H3,(H3,25,26)(H,29,30)(H2,27,31,32)
Stored Murcko scaffold: n1csc([CH]Nc2ccc(cc2)-c3ccccc3)c1-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.

1487#19975

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: 188.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.588 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.322; 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 · 1459