Molecule card · MolClass #19779

1290

1290: 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: 19779
InChIKey: GMAFNPQQRAPSHH-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(C(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)n(n3)c4ccc5onc(N)c5(c4)
Standard InChI: InChI=1S/C24H20N6O4S/c1-14-12-20(30(28-14)17-10-11-21-19(13-17)23(25)29-34-21)24(31)27-16-8-6-15(7-9-16)18-4-2-3-5-22(18)35(26,32)33/h2-13H,1H3,(H2,25,29)(H,27,31)(H2,26,32,33)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3nccc3[CH]Nc4ccc(cc4)-c5ccccc5

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.

3299#21709
3642#22034
5029#23346

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 167.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.313; 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 · 1290