Molecule card · MolClass #15697
1932737
1932737: 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
- 15697
- InChIKey
- VNHRASDNBHBJNH-ZHACJKMWSA-N
- Canonical SMILES
- CCOc2ccc(NC=C1CCCCC1(=O))c(c2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H18N2O4/c1-2-21-12-7-8-13(14(9-12)17(19)20)16-10-11-5-3-4-6-15(11)18/h7-10,16H,2-6H2,1H3/b11-10+
- Stored Murcko scaffold
- c1ccc(cc1)NC=C2[CH]CCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.401
- 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 · 1932737