Molecule card · MolClass #3303

522-19-0

522-19-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 3303
InChIKey: SHAVHFJCSQWTFF-UHFFFAOYSA-N
Canonical SMILES: COc2cc(OC)c3nc1occc1c(OC)c3(c2)
Standard InChI: InChI=1S/C14H13NO4/c1-16-8-6-10-12(11(7-8)17-2)15-14-9(4-5-19-14)13(10)18-3/h4-7H,1-3H3
Stored Murcko scaffold: n1c2occc2cc3ccccc13

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.

Evoxine#1379
Skimmianine#1395
DICTAMNINE#2151
EVOXINE#2295
20643-71-4#4868
523-66-0#5002
2221-41-2#5058
524-15-2#5461
2255-50-7#6073
484-08-2#6093
530-52-9#6916
24824123#26901
85149158#30509
14718682#38663
24823937#40233
COCCNC(=O)c1oc2nc3ccc(OC)cc3cc2c1#151624

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 259.258 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.641; 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 · 522-19-0
Ames Categorization
Dataset #6 · 522-19-0