Molecule card · MolClass #16557
1980975
1980975: 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
- 16557
- InChIKey
- PTDRFTNUSKZRCZ-NDUUIVGLSA-N
- Canonical SMILES
- O=C3NN(c1ccccc1)C(=O)C3(=CC=Cc2ccco2)
- Standard InChI
- InChI=1S/C16H12N2O3/c19-15-14(10-4-8-13-9-5-11-21-13)16(20)18(17-15)12-6-2-1-3-7-12/h1-11H,(H,17,19)/b8-4+,14-10-
- Stored Murcko scaffold
- o1cccc1C=CC=C2[CH]NN([CH]2)c3ccccc3
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
- 4
- 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
- 62.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.279 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.642
- 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 · 1980975