Molecule card · MolClass #18058
1579747
1579747: 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
- 18058
- InChIKey
- UFMJUWOLIFFYKD-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1C(O)c3cccc2CCN(C1(=O))c23
- Standard InChI
- InChI=1S/C14H13NO4/c1-2-19-14(18)10-12(16)9-5-3-4-8-6-7-15(11(8)9)13(10)17/h3-5,16H,2,6-7H2,1H3
- Stored Murcko scaffold
- c1cc2C=C[CH]N3c2c(c1)CC3
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
- 5
- 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
- 63.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.49
- 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 · 1579747