Molecule card · MolClass #18161
1946154
1946154: 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
- 18161
- InChIKey
- RMTKSYPLZSAMGB-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C=1C(=O)CC(C)(C)CC=1N2CCOCC2
- Standard InChI
- InChI=1S/C14H21NO3/c1-10(16)13-11(15-4-6-18-7-5-15)8-14(2,3)9-12(13)17/h4-9H2,1-3H3
- Stored Murcko scaffold
- O1CCN(C2=C[CH]CCC2)CC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.425
- 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 · 1946154