Molecule card · MolClass #7782
10549-22-1
10549-22-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 7782
- InChIKey
- CMQCIMXGPDHCOA-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cc2CCc3cccc4CCc(c1)c2c34
- Standard InChI
- InChI=1S/C16H13NO2/c18-17(19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-3,8-9H,4-7H2
- Stored Murcko scaffold
- c1cc2c-3c(c1)CCc4cccc(c43)CC2
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.
- 117929-13-2#7581
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- 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
- 43.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.502
- 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.
Ames Categorization
Dataset #6 · 10549-22-1