Molecule card · MolClass #20504

2033

2033: 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: 20504
InChIKey: XSJSAFNTTCINDW-UHFFFAOYSA-N
Canonical SMILES: CC4=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N4(Cc3c(C)ncn3(CC(=O)NN2CCOCC2))
Standard InChI: InChI=1S/C24H30N6O5S/c1-18-8-9-21(27-36(33,34)16-20-6-4-3-5-7-20)24(32)30(18)14-22-19(2)25-17-28(22)15-23(31)26-29-10-12-35-13-11-29/h3-9,17,27H,10-16H2,1-2H3,(H,26,31)
Stored Murcko scaffold: n1cc(n(c1)C[CH]NN2CCOCC2)CN3C=CC=C([CH]3)NSCc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 514.599 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.771; 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 · 2033