Molecule card · MolClass #19363

857

857: 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: 19363
InChIKey: LKPTUGLHHHZEJM-RUZDIDTESA-N
Canonical SMILES: Nc1noc2ccc(cc12)C(=O)NC(C(=O)Nc3ccc(cc3)c4ccccc4S(N)(=O)=O)c5ccccc5
Standard InChI: InChI=1S/C28H23N5O5S/c29-26-22-16-19(12-15-23(22)38-33-26)27(34)32-25(18-6-2-1-3-7-18)28(35)31-20-13-10-17(11-14-20)21-8-4-5-9-24(21)39(30,36)37/h1-16,25H,(H2,29,33)(H,31,35)(H,32,34)(H2,30,36,37)/t25-/m1/s1
Stored Murcko scaffold: n1oc2ccc([CH]NC([CH]Nc3ccc(cc3)-c4ccccc4)c5ccccc5)cc2c1

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 178.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 541.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.725; 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 · 857