Molecule card · MolClass #19120

610

610: 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: 19120
InChIKey: ISQVFVSYFBMAFK-ONEGZZNKSA-N
Canonical SMILES: NC(=N)c3ccc(O)c(C=CCNC(=O)c2ccc(c1ccccn1)s2)c3
Standard InChI: InChI=1S/C20H18N4O2S/c21-19(22)14-6-7-16(25)13(12-14)4-3-11-24-20(26)18-9-8-17(27-18)15-5-1-2-10-23-15/h1-10,12,25H,11H2,(H3,21,22)(H,24,26)/b4-3+
Stored Murcko scaffold: n1ccccc1-c2sc(cc2)[CH]NCC=Cc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.407; 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 · 610