Molecule card · MolClass #15174
3032206
3032206: 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
- 15174
- InChIKey
- FDDVRNVMAGICEI-UHFFFAOYSA-N
- Canonical SMILES
- COC(CNC(=O)CN2NCc1ccsc1C2(=O))OC
- Standard InChI
- InChI=1S/C12H15N3O4S/c1-18-10(19-2)6-13-9(16)7-15-12(17)11-8(5-14-15)3-4-20-11/h3-5,10H,6-7H2,1-2H3,(H,13,16)
- Stored Murcko scaffold
- N1=Cc2ccsc2[CH]N1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.62
- 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 · 3032206