Molecule card · MolClass #17112
3036837
3036837: 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
- 17112
- InChIKey
- FAVKHWHKBISVMM-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(=O)OC(C)C1C(=O)NC3CCCc2ccccc23
- Standard InChI
- InChI=1S/C18H19NO3/c1-11-10-16(20)22-12(2)17(11)18(21)19-15-9-5-7-13-6-3-4-8-14(13)15/h3-4,6,8,10,15H,5,7,9H2,1-2H3,(H,19,21)
- Stored Murcko scaffold
- O1[CH]C=CC(=C1)[CH]NC2c3ccccc3CCC2
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
- 46.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.67
- 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 · 3036837