Molecule card · MolClass #15220
3038655
3038655: 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
- 15220
- InChIKey
- DXLFMDCGGDOSLH-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)C1=Cc3c(CS1)c2CCCCc2s3
- Standard InChI
- InChI=1S/C12H12O2S2/c13-12(14)11-5-10-8(6-15-11)7-3-1-2-4-9(7)16-10/h5H,1-4,6H2,(H,13,14)
- Stored Murcko scaffold
- s1c2C=CSCc2c3c1CCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.18
- 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 · 3038655