Molecule card · MolClass #18785

235

235: 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: 18785
InChIKey: PKBJUALJQNSPHR-UHFFFAOYSA-N
Canonical SMILES: CC2=CC(=C(N)C(=O)N2(CC(=O)NCc1ccc(N)nc1(C)))S(=O)(=O)c3cccs3
Standard InChI: InChI=1S/C19H21N5O4S2/c1-11-8-14(30(27,28)17-4-3-7-29-17)18(21)19(26)24(11)10-16(25)22-9-13-5-6-15(20)23-12(13)2/h3-8H,9-10,21H2,1-2H3,(H2,20,23)(H,22,25)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CC(Sc3sccc3)=C[CH]2

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.907; 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 · 235