Molecule card · MolClass #18999

486

486: 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: 18999
InChIKey: PWTAVJTYNIFGIS-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)OC2N=C(CNC2(=O))Oc3cccc(n3)C(=N)N
Standard InChI: InChI=1S/C17H17N7O3/c18-14(19)9-3-1-4-10(7-9)26-17-16(25)22-8-13(24-17)27-12-6-2-5-11(23-12)15(20)21/h1-7,17H,8H2,(H3,18,19)(H3,20,21)(H,22,25)
Stored Murcko scaffold: n1ccccc1OC2=NC(Oc3ccccc3)[CH]NC2

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 172.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 367.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.163; 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 · 486