Molecule card · MolClass #16483
1942629
1942629: 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
- 16483
- InChIKey
- BYSHOTQLMDRAEC-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CCCC(=O)C2(=CNCC1CCCNC1)
- Standard InChI
- InChI=1S/C13H14N2O2/c16-12-4-1-5-13(17)11(12)9-15-8-10-3-2-6-14-7-10/h2-3,6-7,9,15H,1,4-5,8H2
- Stored Murcko scaffold
- n1cccc(c1)CNC=C2[CH]CCC[CH]2
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
- 3
- 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
- 59.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.596
- 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 · 1942629