Molecule card · MolClass #23287

4967

4967: 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: 23287
InChIKey: QMBNGZONHSLFNY-YKLUDHTBSA-N
Canonical SMILES: CCSC(=O)C(=O)C(NC(=O)C2CCC1CN(CC(=O)N12)S(=O)(=O)Cc3ccccc3)C4CCC(N)CC4
Standard InChI: InChI=1S/C26H36N4O6S2/c1-2-37-26(34)24(32)23(18-8-10-19(27)11-9-18)28-25(33)21-13-12-20-14-29(15-22(31)30(20)21)38(35,36)16-17-6-4-3-5-7-17/h3-7,18-21,23H,2,8-16,27H2,1H3,(H,28,33)/t18?,19?,20-,21-,23-/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
3991#22356

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 180.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 564.72 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.014; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4967