Molecule card · MolClass #17033
3043442
3043442: 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
- 17033
- InChIKey
- JJJROOMRINYFJV-UHFFFAOYSA-N
- Canonical SMILES
- CSc1cccc(c1)NC(=O)c3noc4c2ccccc2SCc34
- Standard InChI
- InChI=1S/C18H14N2O2S2/c1-23-12-6-4-5-11(9-12)19-18(21)16-14-10-24-15-8-3-2-7-13(15)17(14)22-20-16/h2-9H,10H2,1H3,(H,19,21)
- Stored Murcko scaffold
- n1oc2-c3ccccc3SCc2c1[CH]Nc4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.987
- 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 · 3043442