Molecule card · MolClass #19443

954

954: 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: 19443
InChIKey: DPGCELIZFJGYEU-SWYNNERLSA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C3CCC2CN(CC(=O)N23)S(=O)(=O)Cc4ccccc4
Standard InChI: InChI=1S/C22H32N4O4S/c23-18-8-6-16(7-9-18)12-24-22(28)20-11-10-19-13-25(14-21(27)26(19)20)31(29,30)15-17-4-2-1-3-5-17/h1-5,16,18-20H,6-15,23H2,(H,24,28)/t16-,18-,19-,20?/m0/s1
Stored Murcko scaffold: S(N1C[CH]N2C([CH]NCC3CCCCC3)CCC2C1)Cc4ccccc4

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.

983#19472
2514#20955
2574#21007
2588#21020
3254#21668
3991#22356
4967#23287

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.581 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.739; 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 · 954