Molecule card · MolClass #16020
1241470
1241470: 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
- 16020
- InChIKey
- WXTZAKJDWNKEIG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1=C(C)NC=2CC(C)(C)CC(=O)C=2(C1(C))
- Standard InChI
- InChI=1S/C16H23NO3/c1-6-20-15(19)13-9(2)14-11(17-10(13)3)7-16(4,5)8-12(14)18/h9,17H,6-8H2,1-5H3
- Stored Murcko scaffold
- C1=CCC=2[CH]CCCC2N1
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
- 55.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.028
- 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 · 1241470