Molecule card · MolClass #20720

2268

2268: 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: 20720
InChIKey: QNRXKZUDSAQTOG-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NC(=O)N3CCCC3(C(=O)Nc2ccc(cc2)S(=O)(=O)NN=C(N)N)
Standard InChI: InChI=1S/C20H25N7O6S2/c1-13-4-8-15(9-5-13)34(30,31)25-20(29)27-12-2-3-17(27)18(28)23-14-6-10-16(11-7-14)35(32,33)26-24-19(21)22/h4-11,17,26H,2-3,12H2,1H3,(H,23,28)(H,25,29)(H4,21,22,24)
Stored Murcko scaffold: S(N[CH]N1CCCC1[CH]Nc2ccccc2)c3ccccc3

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.

2289#20739
2310#20759

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 222.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.589 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.353; 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 · 2268