Molecule card · MolClass #17371
2068012
2068012: 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
- 17371
- InChIKey
- RRBUHHRAPUIWJT-GDNBJRDFSA-N
- Canonical SMILES
- Cc1ccccc1[N+]([O-])=CC2CCNCC2
- Standard InChI
- InChI=1S/C13H12N2O/c1-11-4-2-3-5-13(11)15(16)10-12-6-8-14-9-7-12/h2-10H,1H3/b15-10-
- Stored Murcko scaffold
- n1ccc(cc1)C=[NH+]c2ccccc2
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.
- 3717313#27295
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
- 38.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 212.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.461
- 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 · 2068012