Molecule card · MolClass #17163
1430318
1430318: 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
- 17163
- InChIKey
- NBDVCFGPFZHFGK-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)C(c1ccccc1)Sc3nncc2ccccc23
- Standard InChI
- InChI=1S/C16H12N2O2S/c19-16(20)14(11-6-2-1-3-7-11)21-15-13-9-5-4-8-12(13)10-17-18-15/h1-10,14H,(H,19,20)
- Stored Murcko scaffold
- n1nc(SCc2ccccc2)c3ccccc3c1
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
- 88.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.644
- 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 · 1430318