Molecule card · MolClass #18728

212

212: 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: 18728
InChIKey: PHRWYOPYWKQSEZ-UHFFFAOYSA-N
Canonical SMILES: CC2=CC(=C(N)C(=O)N2(CC(=O)NCc1ccc(N)nc1(C)))S(=O)(=O)Cc3ccccc3
Standard InChI: InChI=1S/C22H25N5O4S/c1-14-10-18(32(30,31)13-16-6-4-3-5-7-16)21(24)22(29)27(14)12-20(28)25-11-17-8-9-19(23)26-15(17)2/h3-10H,11-13,24H2,1-2H3,(H2,23,26)(H,25,28)
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CC(SCc3ccccc3)=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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.837; 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 · 212