Molecule card · MolClass #16060
2066550
2066550: 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
- 16060
- InChIKey
- BVMIUBUVXHYEMB-AWBIATKDSA-N
- Canonical SMILES
- CN3c1ccc(cc1SC3(=NC(=O)C=Cc2cccs2))Cl
- Standard InChI
- InChI=1S/C15H11ClN2OS2/c1-18-12-6-4-10(16)9-13(12)21-15(18)17-14(19)7-5-11-3-2-8-20-11/h2-9H,1H3/b7-5+,17-15?
- Stored Murcko scaffold
- N([CH]C=Cc1sccc1)=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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.846 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.384
- 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 · 2066550