Molecule card · MolClass #18963

450

450: 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: 18963
InChIKey: FQVXKUYRRBORTQ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)Oc2c[n+]([O-])cc(n2)Oc3cccc(n3)C(=N)N
Standard InChI: InChI=1S/C17H15N7O3/c18-16(19)10-3-1-4-11(7-10)26-14-8-24(25)9-15(23-14)27-13-6-2-5-12(22-13)17(20)21/h1-9H,(H3,18,19)(H3,20,21)
Stored Murcko scaffold: n1ccccc1Oc2nc(Oc3ccccc3)c[nH+]c2

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.286; 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 · 450