Molecule card · MolClass #19446

957

957: 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: 19446
InChIKey: NRTKDGANVXKTQD-HSZRJFAPSA-N
Canonical SMILES: CN1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C25H29N5O3S/c1-29-11-13-30(14-12-29)25(31)23(16-18-5-4-8-21(15-18)24(26)27)28-34(32,33)22-10-9-19-6-2-3-7-20(19)17-22/h2-10,15,17,23,28H,11-14,16H2,1H3,(H3,26,27)/t23-/m1/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.

37#19401
908#19404
931#19420
943#19432
953#19442
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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.596 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.675; 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 · 957