Molecule card · MolClass #17197
3028539
3028539: 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
- 17197
- InChIKey
- FBXAWSOVWXKEJW-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)C3NC(=O)NC=2CCCC(=O)C=23
- Standard InChI
- InChI=1S/C16H18N2O2/c1-2-10-6-8-11(9-7-10)15-14-12(17-16(20)18-15)4-3-5-13(14)19/h6-9,15H,2-5H2,1H3,(H2,17,18,20)
- Stored Murcko scaffold
- c1ccc(cc1)C2N[CH]NC3=C2[CH]CCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.423
- 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 · 3028539