Molecule card · MolClass #22060

3669

3669: 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: 22060
InChIKey: CCNGSKMAMOAYLC-ZTDHTWSHSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)CC(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)NCC4CCCN(C4)C(=N)N
Standard InChI: InChI=1S/C28H34N6O4S/c1-19(35)32-24-11-8-20(9-12-24)15-26(27(36)31-17-21-5-4-14-34(18-21)28(29)30)33-39(37,38)25-13-10-22-6-2-3-7-23(22)16-25/h2-3,6-13,16,21,26,33H,4-5,14-15,17-18H2,1H3,(H3,29,30)(H,31,36)(H,32,35)/t21?,26-/m1/s1
Stored Murcko scaffold: S(NC([CH]NCC1CNCCC1)Cc2ccccc2)c3ccc4ccccc4c3

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.

3609#22002
3626#22019
3629#22021
4418#22765

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 550.675 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.562; 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 · 3669