Molecule card · MolClass #24835
C441-0132
C441-0132: 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
- Imported compound names
- C441-0132Compound aggregation · compound_name
- MolClass ID
- 24835
- InChIKey
- MYKAEFIROSUYOL-UHFFFAOYSA-N
- Canonical SMILES
- CC(Oc1ccccc1)C(=O)N2CCN=C2SCc3ccccc3
- Standard InChI
- InChI=1S/C19H20N2O2S/c1-15(23-17-10-6-3-7-11-17)18(22)21-13-12-20-19(21)24-14-16-8-4-2-5-9-16/h2-11,15H,12-14H2,1H3
- Stored Murcko scaffold
- N1=C(SCc2ccccc2)N([CH]COc3ccccc3)CC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.606
- 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.
Compound aggregation
Dataset #16 · C441-0132