Molecule card · MolClass #14327
3068910
3068910: 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
- 14327
- InChIKey
- QCUNDEVHMUEPRB-UHFFFAOYSA-O
- Canonical SMILES
- Oc2ccc3cc[n+](Cc1ccc(o1)[N+](=O)[O-])cc3(c2)
- Standard InChI
- InChI=1S/C14H10N2O4/c17-12-2-1-10-5-6-15(8-11(10)7-12)9-13-3-4-14(20-13)16(18)19/h1-8H,9H2/p+1
- Stored Murcko scaffold
- o1cccc1C[n+]2ccc3ccccc3c2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.561
- 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 · 3068910