Molecule card · MolClass #17830
3032054
3032054: 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
- 17830
- InChIKey
- JELPOMCGUUOYGR-UHFFFAOYSA-N
- Canonical SMILES
- CN4C(=O)c1ccccc1N3C4(C(c2ccccc2)SC3=S)
- Standard InChI
- InChI=1S/C17H12N2OS2/c1-18-15-14(11-7-3-2-4-8-11)22-17(21)19(15)13-10-6-5-9-12(13)16(18)20/h2-10H,1H3
- Stored Murcko scaffold
- S1[CH]N2c3ccccc3[CH]NC2=C1c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.753
- 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 · 3032054