Molecule card · MolClass #17835
3121158
3121158: 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
- 17835
- InChIKey
- HZFNPRUFZPYWPI-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(CC(C)O1)C(=O)CCN3C(=O)Oc2ccccc23
- Standard InChI
- InChI=1S/C16H20N2O4/c1-11-9-17(10-12(2)21-11)15(19)7-8-18-13-5-3-4-6-14(13)22-16(18)20/h3-6,11-12H,7-10H2,1-2H3
- Stored Murcko scaffold
- O1[CH]N(c2ccccc12)CC[CH]N3CCOCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.127
- 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 · 3121158