Molecule card · MolClass #15053
3011271
3011271: 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
- 15053
- InChIKey
- VNYMDHCWFVUIMF-DJWKRKHSSA-N
- Canonical SMILES
- COC(=O)NCC=Cc1nc(CCCO)co1
- Standard InChI
- InChI=1S/C11H16N2O4/c1-16-11(15)12-6-2-5-10-13-9(8-17-10)4-3-7-14/h2,5,8,14H,3-4,6-7H2,1H3,(H,12,15)/b5-2-
- Stored Murcko scaffold
- n1cocc1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.256 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.262
- 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 · 3011271