Molecule card · MolClass #21375

2956

2956: 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: 21375
InChIKey: DMDYYBQUPZKWGZ-JLKZEPNESA-N
Canonical SMILES: CCS(=O)(=O)NC(Cc1ccccc1)C(=O)N5CCCC5(C(=O)NC(C2CCC(N)CC2)C(=O)c4nc3ccccc3s4)
Standard InChI: InChI=1S/C31H39N5O5S2/c1-2-43(40,41)35-24(19-20-9-4-3-5-10-20)31(39)36-18-8-12-25(36)29(38)34-27(21-14-16-22(32)17-15-21)28(37)30-33-23-11-6-7-13-26(23)42-30/h3-7,9-11,13,21-22,24-25,27,35H,2,8,12,14-19,32H2,1H3,(H,34,38)/t21?,22?,24-,25+,27?/m1/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]C(N[CH]C3N([CH]CCc4ccccc4)CCC3)C5CCCCC5

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.

1639#20113
1651#20125
2973#21392

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 188.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 625.805 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.563; 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 · 2956