Molecule card · MolClass #19442

953

953: 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: 19442
InChIKey: SVQXGJDWUSQUPO-XMMPIXPASA-N
Canonical SMILES: NC(=N)c1cccc(c1)CC(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N4CCN(CCO)CC4
Standard InChI: InChI=1S/C26H31N5O4S/c27-25(28)22-7-3-4-19(16-22)17-24(26(33)31-12-10-30(11-13-31)14-15-32)29-36(34,35)23-9-8-20-5-1-2-6-21(20)18-23/h1-9,16,18,24,29,32H,10-15,17H2,(H3,27,28)/t24-/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
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: 9; 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: 148.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 509.623 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.966; 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 · 953