Molecule card · MolClass #20912

2469

2469: 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: 20912
InChIKey: GFNNYWHGGRIURL-AREMUKBSSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C(=O)N4Cc5ccccc5(CC4(C(=O)Nc2ccc(cc2)c3ccccc3S(N)(=O)=O))
Standard InChI: InChI=1S/C30H27N5O4S/c31-28(32)21-8-5-9-22(16-21)30(37)35-18-23-7-2-1-6-20(23)17-26(35)29(36)34-24-14-12-19(13-15-24)25-10-3-4-11-27(25)40(33,38)39/h1-16,26H,17-18H2,(H3,31,32)(H,34,36)(H2,33,38,39)/t26-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]N2Cc3ccccc3CC2[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.

835#19342
836#19343
839#19345

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 167.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 553.634 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.975; 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 · 2469