Molecule card · MolClass #4413

833-50-1

833-50-1: 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: 4413
InChIKey: FIISKTXZUZBTRC-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)c2nc3ccccc3(o2)
Standard InChI: InChI=1S/C13H9NO/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
Stored Murcko scaffold: n1c(oc2ccccc12)-c3ccccc3

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.

2-(4-methoxyphenyl)-1,3-benzoxazole#2389
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131862-20-9#2727
835-71-2#3006
835-64-3#3812
32959-60-7#5050
1141-35-1#5472
14625-58-2#7047
22868-29-7#7283
888125#10635
879560#10642
1723668#13096
1438838#13361
1250822#13371
1207097#13413
1229593#13426
1239560#13471
1531666#13513
1709602#13518
1493717#18147

View all molecules with this scaffold →

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 195.217 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.16; 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 · 833-50-1
Ames Categorization
Dataset #6 · 833-50-1