Molecule card · MolClass #3988

135086-92-9

135086-92-9: 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: 3988
InChIKey: KEUDSEVKQLCNHV-UHFFFAOYSA-N
Canonical SMILES: Oc3c4nc1ccccc1c4(nnn3(N=Cc2ccccc2))
Standard InChI: InChI=1S/C16H11N5O/c22-16-15-14(12-8-4-5-9-13(12)18-15)19-20-21(16)17-10-11-6-2-1-3-7-11/h1-10,22H
Stored Murcko scaffold: n1nn(N=Cc2ccccc2)cc-3nc4ccccc4c13

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.292 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.264; 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.

Toxicity Benchmark
Dataset #5 · 135086-92-9