Molecule card · MolClass #15504
3033207
3033207: 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
- 15504
- InChIKey
- TWOFUCIHBHRFKJ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CN2C(=O)CSC1NCCCC12
- Standard InChI
- InChI=1S/C10H10N2O3S/c1-15-9(14)5-12-7-3-2-4-11-10(7)16-6-8(12)13/h2-4H,5-6H2,1H3
- Stored Murcko scaffold
- n1cccc2[N][CH]CSc12
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.103
- 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 · 3033207