Molecule card · MolClass #15226
1981729
1981729: 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
- 15226
- InChIKey
- GWHIHOHQXCDESC-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c3ccc2c(CC1CCCNC12)c3
- Standard InChI
- InChI=1S/C12H8N2O2/c15-14(16)10-3-4-11-9(7-10)6-8-2-1-5-13-12(8)11/h1-5,7H,6H2
- Stored Murcko scaffold
- n1cccc2c1-c3ccccc3C2
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.
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
- 56.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 212.205 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.609
- 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 · 1981729