Molecule card · MolClass #19925

1437

1437: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 19925
InChIKey: FKNVXAMPYUAYBK-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc4cc3cc(ccc3s4)C(=N)N)S(C)(=O)=O
Standard InChI: InChI=1S/C24H29N5O3S2/c1-16(25)28-11-9-21(10-12-28)32-20-6-4-19(5-7-20)29(34(2,30)31)15-22-14-18-13-17(24(26)27)3-8-23(18)33-22/h3-8,13-14,21,25H,9-12,15H2,1-2H3,(H3,26,27)
Stored Murcko scaffold: O(c1ccc(cc1)NCc2sc3ccccc3c2)C4CCNCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 160.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 499.652 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.854; 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 · 1437