Molecule card · MolClass #15160
2068349
2068349: 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
- 15160
- InChIKey
- DCGHNYPDKGEXBO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)NC(=O)C2=COCCO2
- Standard InChI
- InChI=1S/C9H10N2O4/c1-6-4-8(11-15-6)10-9(12)7-5-13-2-3-14-7/h4-5H,2-3H2,1H3,(H,10,11,12)
- Stored Murcko scaffold
- n1occc1N[CH]C=2OCCOC2
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
- 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
- 73.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.187 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.189
- 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 · 2068349