Molecule card · MolClass #20966

2526

2526: 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: 20966
InChIKey: ZVDMTWWOKZXJOE-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CC(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCNCC4
Standard InChI: InChI=1S/C24H27N5O3S/c25-23(26)20-7-3-4-17(14-20)15-22(24(30)29-12-10-27-11-13-29)28-33(31,32)21-9-8-18-5-1-2-6-19(18)16-21/h1-9,14,16,22,27-28H,10-13,15H2,(H3,25,26)
Stored Murcko scaffold: S(NC([CH]N1CCNCC1)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.

37#19401
908#19404
931#19420
943#19432
953#19442
957#19446
2481#20922
2508#20949
2549#20982
3874#22243
4320#22671
4499#22841
4841#23167

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.57 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.436; 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 · 2526