Molecule card · MolClass #17328
1920984
1920984: 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
- 17328
- InChIKey
- PFXDCKOSCNEUJF-RKLIXYOZSA-N
- Canonical SMILES
- CN(C)C=CC=C1CCc2ccccc2(C1(=O))
- Standard InChI
- InChI=1S/C15H17NO/c1-16(2)11-5-7-13-10-9-12-6-3-4-8-14(12)15(13)17/h3-8,11H,9-10H2,1-2H3/b11-5+,13-7-
- Stored Murcko scaffold
- c1ccc2c(c1)[CH][CH]CC2
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
- 2
- 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
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.592
- 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 · 1920984