Molecule card · MolClass #3167
110520-17-7
110520-17-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 3167
- InChIKey
- SOXFSTWNHNPRCA-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)c2ccccc2c4cc5cnccc5(cc34)
- Standard InChI
- InChI=1S/C21H13N/c1-3-7-18-16(5-1)17-6-2-4-8-19(17)21-12-15-13-22-10-9-14(15)11-20(18)21/h1-13H
- Stored Murcko scaffold
- n1ccc2cc3c4ccccc4c5ccccc5c3cc2c1
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.
No other molecules currently have this stored 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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.834
- 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 · 110520-17-7
Ames Categorization
Dataset #6 · 110520-17-7