Molecule card · MolClass #20578

2111

2111: 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: 20578
InChIKey: QCMOXWKNGSNGLJ-UKILVPOCSA-N
Canonical SMILES: CS(=O)(=O)NC(C(=O)N2CCCC2(C(=O)NCc1cc(CN)cs1))C(c3ccccc3)c4ccccc4
Standard InChI: InChI=1S/C27H32N4O4S2/c1-37(34,35)30-25(24(20-9-4-2-5-10-20)21-11-6-3-7-12-21)27(33)31-14-8-13-23(31)26(32)29-17-22-15-19(16-28)18-36-22/h2-7,9-12,15,18,23-25,30H,8,13-14,16-17,28H2,1H3,(H,29,32)/t23-,25+/m0/s1
Stored Murcko scaffold: s1cccc1CN[CH]C2N([CH]CC(c3ccccc3)c4ccccc4)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.

14#18618
27#18713
1056#19545
1066#19555
1126#19615
2097#20565
2104#20571
2638#21068
2646#21076
3181#21598
3257#21670
4368#22717
4594#22934

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 540.701 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.823; 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 · 2111