Molecule card · MolClass #2986

113163-24-9

113163-24-9: 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: 2986
InChIKey: GQQULZUOSXVLJY-UHFFFAOYSA-N
Canonical SMILES: c1cnc4c(c1)ccc3CCC2OC2c34
Standard InChI: InChI=1S/C13H11NO/c1-2-9-4-3-8-5-6-10-13(15-10)11(8)12(9)14-7-1/h1-4,7,10,13H,5-6H2
Stored Murcko scaffold: n1cccc2ccc3c(c12)C4OC4CC3

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.

113163-22-7#5902
113163-22-7#7932

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 25.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 197.233 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.967; 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 · 113163-24-9
Ames Categorization
Dataset #6 · 113163-24-9