Molecule card · MolClass #3727
13177-25-8
13177-25-8: 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
- 3727
- InChIKey
- JWVIPHYUPQJQSW-UHFFFAOYSA-N
- Canonical SMILES
- Nc2ccc3cccc4c1ccccc1c2c34
- Standard InChI
- InChI=1S/C16H11N/c17-14-9-8-10-4-3-7-12-11-5-1-2-6-13(11)16(14)15(10)12/h1-9H,17H2
- Stored Murcko scaffold
- c1ccc-2c(c1)-c3cccc4cccc2c43
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.
- 192705-52-5#2567
- 88020-91-1#2570
- 2693-46-1#2626
- 103393-70-0#3151
- 5869-25-0#3471
- 88746-58-1#3745
- 13177-26-9#3834
- 135325-62-1#4052
- 135295-00-0#4424
- 133550-91-1#4740
- 103393-72-2#5042
- 957-52-8#5392
- 77061-07-5#5446
- 192705-54-7#5849
- 13177-27-0#5877
- 126831-76-3#5886
- 70249-46-6#5940
- 192705-53-6#6022
- 135294-99-4#6134
- 20496-16-6#6729
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.329
- 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 · 13177-25-8
Ames Categorization
Dataset #6 · 13177-25-8