Molecule card · MolClass #16412
1913359
1913359: 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
- 16412
- InChIKey
- RPLNYKITSGJVAZ-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c4ccc2c(Cc1cc(ccc12)C3CC3)c4
- Standard InChI
- InChI=1S/C16H13NO2/c18-17(19)14-4-6-16-13(9-14)8-12-7-11(10-1-2-10)3-5-15(12)16/h3-7,9-10H,1-2,8H2
- Stored Murcko scaffold
- c1ccc2c(c1)-c3ccc(cc3C2)C4CC4
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- 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
- 4.792
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1913359