Molecule card · MolClass #21997

3603

3603: 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: 21997
InChIKey: PSLRFTOBIBYZHZ-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(NCS(=O)(=O)c1ccccc1)c(O)c3(CC(=O)NCc2ccc(N)nc2(C))
Standard InChI: InChI=1S/C23H26N4O4S/c1-15-8-10-20(26-14-32(30,31)18-6-4-3-5-7-18)23(29)19(15)12-22(28)25-13-17-9-11-21(24)27-16(17)2/h3-11,26,29H,12-14H2,1-2H3,(H2,24,27)(H,25,28)
Stored Murcko scaffold: n1cccc(c1)CN[CH]Cc2cccc(c2)NCSc3ccccc3

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: 142.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.939; 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 · 3603