Molecule card · MolClass #19401

37

37: 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: 19401
InChIKey: MEYHMWACLXVUJU-UXMRNZNESA-N
Canonical SMILES: CS(=O)(=O)N1CCN(CC1)C(=O)C(Cc2ccc(cc2)C(N)NN)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C25H32N6O5S2/c1-37(33,34)31-14-12-30(13-15-31)25(32)23(16-18-6-8-20(9-7-18)24(26)28-27)29-38(35,36)22-11-10-19-4-2-3-5-21(19)17-22/h2-11,17,23-24,28-29H,12-16,26-27H2,1H3/t23-,24?/m0/s1
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.

908#19404
931#19420
943#19432
953#19442
957#19446
2481#20922
2508#20949
2526#20966
2549#20982
3874#22243
4320#22671
4499#22841
4841#23167

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 184.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 560.692 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.021; 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 · 37