Molecule card · MolClass #20782

2333

2333: 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: 20782
InChIKey: CEKFFHDFECAAGS-SFHVURJKSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NC(=O)N3CCCC3(C(=O)NCC(=O)Nc2ccc(cc2)S(=O)(=O)NN=C(N)N)
Standard InChI: InChI=1S/C22H28N8O7S2/c1-14-4-8-16(9-5-14)38(34,35)28-22(33)30-12-2-3-18(30)20(32)25-13-19(31)26-15-6-10-17(11-7-15)39(36,37)29-27-21(23)24/h4-11,18,29H,2-3,12-13H2,1H3,(H,25,32)(H,26,31)(H,28,33)(H4,23,24,27)/t18-/m0/s1
Stored Murcko scaffold: S(N[CH]N1CCCC1[CH]NC[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.

474#18987
2288#20738

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 252.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 580.64 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.525; 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 · 2333