Molecule card · MolClass #23373

5057

5057: 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: 23373
InChIKey: LZDMFSBYJNRSGE-AREMUKBSSA-N
Canonical SMILES: NCCC(=O)Nc1cccc(c1)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)c4ccc(O)cc4
Standard InChI: InChI=1S/C29H35N7O5S/c30-12-11-27(38)33-22-5-2-6-25(19-22)42(40,41)34-26(18-20-3-1-4-21(17-20)28(31)32)29(39)36-15-13-35(14-16-36)23-7-9-24(37)10-8-23/h1-10,17,19,26,34,37H,11-16,18,30H2,(H3,31,32)(H,33,38)/t26-/m1/s1
Stored Murcko scaffold: S(NC([CH]N1CCN(c2ccccc2)CC1)Cc3ccccc3)c4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; 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: 203.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 593.699 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.599; 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 · 5057