Molecule card · MolClass #16769
1936398
1936398: 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
- 16769
- InChIKey
- OKXRNTKRBMDWKP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(O)nc(n1)SCC(=O)N2CCOCC2
- Standard InChI
- InChI=1S/C11H15N3O3S/c1-8-6-9(15)13-11(12-8)18-7-10(16)14-2-4-17-5-3-14/h6H,2-5,7H2,1H3,(H,12,13,15)
- Stored Murcko scaffold
- n1cccnc1SC[CH]N2CCOCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.503
- 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 · 1936398