Molecule card · MolClass #19472

983

983: 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: 19472
InChIKey: OPYSADMSOVIUOU-LEAZDLGRSA-N
Canonical SMILES: ONC1CCC(CC1)CNC(=O)C3CCC2CN(CC(=O)N23)S(=O)(=O)Cc4ccccc4
Standard InChI: InChI=1S/C22H32N4O5S/c27-21-14-25(32(30,31)15-17-4-2-1-3-5-17)13-19-10-11-20(26(19)21)22(28)23-12-16-6-8-18(24-29)9-7-16/h1-5,16,18-20,24,29H,6-15H2,(H,23,28)/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.

954#19443
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: 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: 127.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.075; 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 · 983