Molecule card · MolClass #17195
1469291
1469291: 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
- 17195
- InChIKey
- CWUCHOMHJQWEGP-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)Cn1c3ccccc3(nc1SC2CCCCC2)
- Standard InChI
- InChI=1S/C15H18N2O2S/c18-14(19)10-17-13-9-5-4-8-12(13)16-15(17)20-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H,18,19)
- Stored Murcko scaffold
- n1c(SC2CCCCC2)[nH]c3ccccc13
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
- 80.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.482
- 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 · 1469291