Molecule card · MolClass #22356

3991

3991: 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: 22356
InChIKey: ZSHPCUISFPOYNM-GYDUTDLZSA-N
Canonical SMILES: NC1CCC(CC1)C(NC(=O)C3CCC2CN(CC(=O)N23)S(=O)(=O)Cc4ccccc4)C(=O)C(=O)O
Standard InChI: InChI=1S/C24H32N4O7S/c25-17-8-6-16(7-9-17)21(22(30)24(32)33)26-23(31)19-11-10-18-12-27(13-20(29)28(18)19)36(34,35)14-15-4-2-1-3-5-15/h1-5,16-19,21H,6-14,25H2,(H,26,31)(H,32,33)/t16?,17?,18-,19-,21-/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
983#19472
2514#20955
2574#21007
2588#21020
3254#21668
4967#23287

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 520.6 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.122; 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 · 3991