Molecule card · MolClass #23421

2082

2082: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 23421
InChIKey: ZKZPMOXTTIRMBF-UHFFFAOYSA-N
Canonical SMILES: CC4=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N4(Cc3c(C)ncn3(CC(=O)NCC2CC2))
Standard InChI: InChI=1S/C24H29N5O4S/c1-17-8-11-21(27-34(32,33)15-20-6-4-3-5-7-20)24(31)29(17)13-22-18(2)26-16-28(22)14-23(30)25-12-19-9-10-19/h3-8,11,16,19,27H,9-10,12-15H2,1-2H3,(H,25,30)
Stored Murcko scaffold: n1cc(n(c1)C[CH]NCC2CC2)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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.585 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.128; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2082