Molecule card · MolClass #16600
3117669
3117669: 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
- 16600
- InChIKey
- ZEDUQFAKGGVMKV-LUAWRHEFSA-N
- Canonical SMILES
- CCN3c1ccccc1SC3(=C2C(=O)NC(=S)S2)
- Standard InChI
- InChI=1S/C12H10N2OS3/c1-2-14-7-5-3-4-6-8(7)17-11(14)9-10(15)13-12(16)18-9/h3-6H,2H2,1H3,(H,13,15,16)/b11-9-
- Stored Murcko scaffold
- S1[CH]N[CH]C1=C2Sc3ccccc3N2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.595
- 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 · 3117669