Molecule card · MolClass #15691
1989004
1989004: 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
- 15691
- InChIKey
- FXOMPHDYACAFPU-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)C2CC(Nc1ccccc12)Sc3nnc(C)s3
- Standard InChI
- InChI=1S/C14H12N4OS2/c1-8-17-18-14(20-8)21-12-7-10(13(19)15-2)9-5-3-4-6-11(9)16-12/h3-7H,1-2H3,(H,15,19)
- Stored Murcko scaffold
- n1nc(sc1)Sc2nc3ccccc3cc2
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.
- 17510647#33293
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
- 121.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.034
- 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 · 1989004