Molecule card · MolClass #20976

2541

2541: 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: 20976
InChIKey: INZSBUMWJYKGJR-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CN(CCOc1ccc(cc1)c2ccccc2S(N)(=O)=O)c3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C24H26N4O5S/c1-32-23(29)16-28(19-6-4-5-18(15-19)24(25)26)13-14-33-20-11-9-17(10-12-20)21-7-2-3-8-22(21)34(27,30)31/h2-12,15H,13-14,16H2,1H3,(H3,25,26)(H2,27,30,31)
Stored Murcko scaffold: O(c1ccc(cc1)-c2ccccc2)CCNc3ccccc3

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.

4966#23286

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.554 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.67; 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 · 2541