Molecule card · MolClass #16202
1972901
1972901: 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
- 16202
- InChIKey
- WMEBTKWANMMQNY-UHFFFAOYSA-N
- Canonical SMILES
- CCC1(C)(Cc3c(CO1)sc4NC(N(c2ccc(cc2)OC)C(=O)c34)SC)
- Standard InChI
- InChI=1S/C20H22N2O3S2/c1-5-20(2)10-14-15(11-25-20)27-17-16(14)18(23)22(19(21-17)26-4)12-6-8-13(24-3)9-7-12/h6-9H,5,10-11H2,1-4H3
- Stored Murcko scaffold
- N1=CN([CH]c2c1sc3c2CCOC3)c4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.533 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.598
- 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 · 1972901