Molecule card · MolClass #18788

85

85: 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: 18788
InChIKey: KFRIMCWQVDNABD-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)S(=O)(=O)NC3=CC=CN(CC(=O)NCc2nc(cs2)C(=N)N)C3(=O)
Standard InChI: InChI=1S/C19H20N6O5S2/c1-30-12-4-2-5-13(8-12)32(28,29)24-14-6-3-7-25(19(14)27)10-16(26)22-9-17-23-15(11-31-17)18(20)21/h2-8,11,24H,9-10H2,1H3,(H3,20,21)(H,22,26)
Stored Murcko scaffold: n1ccsc1CN[CH]CN2C=CC=C([CH]2)NSc3ccccc3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 204.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.412; 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 · 85