Molecule card · MolClass #20574

2107

2107: 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: 20574
InChIKey: GDGNUENLKMKSGL-UXHICEINSA-N
Canonical SMILES: CS(=O)(=O)NC(Cc1ccc(c(c1)Cl)Cl)C(=O)N3CCCC3(C(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C23H27Cl2N5O4S/c1-35(33,34)29-19(12-15-6-9-17(24)18(25)11-15)23(32)30-10-2-3-20(30)22(31)28-13-14-4-7-16(8-5-14)21(26)27/h4-9,11,19-20,29H,2-3,10,12-13H2,1H3,(H3,26,27)(H,28,31)/t19-,20+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CCc3ccccc3)CCC2

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.

1029#19518
1030#19519
1043#19532
1379#19868
2419#20867
2546#20980
2563#20996
2640#21070
3708#22094
3709#22095

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 540.464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.048; 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 · 2107