Molecule card · MolClass #3897

85-83-6

85-83-6: 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: 3897
InChIKey: RCTGMCJBQGBLKT-UHFFFAOYSA-N
Canonical SMILES: Cc4ccccc4(N=Nc3ccc(N=Nc2c(O)ccc1ccccc12)c(C)c3)
Standard InChI: InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3
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.

85-86-9#4830
85-83-6#8442
85-86-9#8738

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: 380.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.57; 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.

Toxicity Benchmark
Dataset #5 · 85-83-6