Molecule card · MolClass #8738

85-86-9

85-86-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 8738
InChIKey: FHNINJWBTRXEBC-QSZPNPOGSA-N
Canonical SMILES: Oc4ccc1ccccc1c4(N=Nc2ccc(cc2)N=Nc3ccccc3)
Standard InChI: InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H/b24-23+,26-25+
Stored Murcko scaffold: N(=Nc1ccc(N=Nc2cccc3ccccc23)cc1)c4ccccc4

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.

85-83-6#3897
85-86-9#4830
85-83-6#8442

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.389 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.118; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 85-86-9