Molecule card · MolClass #18484
1985981
1985981: 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
- 18484
- InChIKey
- ODRRGJNTJPGRRX-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(CCO1)C(=O)Nc2nccs2)
- Standard InChI
- InChI=1S/C11H16N2O2S/c1-11(2)7-8(3-5-15-11)9(14)13-10-12-4-6-16-10/h4,6,8H,3,5,7H2,1-2H3,(H,12,13,14)
- Stored Murcko scaffold
- n1ccsc1N[CH]C2CCOCC2
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
- 79.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.711
- 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 · 1985981