Molecule card · MolClass #14428
3070553
3070553: 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
- 14428
- InChIKey
- YCRJYILMLOGWAY-UHFFFAOYSA-N
- Canonical SMILES
- CN2CCC(CCCO)=CC2(c1cccs1)
- Standard InChI
- InChI=1S/C13H19NOS/c1-14-7-6-11(4-2-8-15)10-12(14)13-5-3-9-16-13/h3,5,9-10,12,15H,2,4,6-8H2,1H3
- Stored Murcko scaffold
- s1cccc1C2C=CCCN2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.578
- 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 · 3070553