Molecule card · MolClass #20955

2514

2514: 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: 20955
InChIKey: ZAXAEIBEVRYJIB-FKVQSGNSSA-N
Canonical SMILES: CCCCOC(=O)C(=O)C(NC(=O)C2CCC1CN(CC(=O)N12)S(=O)(=O)Cc3ccccc3)C4CCC(N)CC4
Standard InChI: InChI=1S/C28H40N4O7S/c1-2-3-15-39-28(36)26(34)25(20-9-11-21(29)12-10-20)30-27(35)23-14-13-22-16-31(17-24(33)32(22)23)40(37,38)18-19-7-5-4-6-8-19/h4-8,20-23,25H,2-3,9-18,29H2,1H3,(H,30,35)/t20?,21?,22-,23-,25-/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
2574#21007
2588#21020
3254#21668
3991#22356
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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 164.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 576.707 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.549; 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 · 2514