Molecule card · MolClass #22970

4634

4634: 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: 22970
InChIKey: KAONAVKWXXAOAV-UHFFFAOYSA-N
Canonical SMILES: CC4=CC=C(NS(=O)(=O)Cc1ccccc1)C(=O)N4(CC(=O)NCC2CCc3nn(C)cc3(C2))
Standard InChI: InChI=1S/C24H29N5O4S/c1-17-8-10-22(27-34(32,33)16-18-6-4-3-5-7-18)24(31)29(17)15-23(30)25-13-19-9-11-21-20(12-19)14-28(2)26-21/h3-8,10,14,19,27H,9,11-13,15-16H2,1-2H3,(H,25,30)
Stored Murcko scaffold: n1[nH]cc2c1CCC(CN[CH]CN3C=CC=C([CH]3)NSCc4ccccc4)C2

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.

968#19457
989#19478
993#19482
2586#21018
998#22627

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: 9; 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: 1.861; 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 · 4634