Molecule card · MolClass #16711
1204217
1204217: 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
- 16711
- InChIKey
- OEHXYEPGCQALMS-UHFFFAOYSA-N
- Canonical SMILES
- COC1(COc2ccccc2(O1))C(=O)NN
- Standard InChI
- InChI=1S/C10H12N2O4/c1-14-10(9(13)12-11)6-15-7-4-2-3-5-8(7)16-10/h2-5H,6,11H2,1H3,(H,12,13)
- Stored Murcko scaffold
- O1c2ccccc2OCC1
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.
- guanoxan#1252
- 3213072#11721
- 3214228#11729
- 24827490#43552
- 17516602#47602
- 24790237#47929
- N#CC1COc2ccccc2O1#154604
- Cl.NC(=N)NC(=N)Nc1ccc2OCCOc2c1#154807
- NNC(=S)Nc1ccc2OCCOc2c1#154822
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.214 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.447
- 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 · 1204217