Molecule card · MolClass #16323
2067289
2067289: 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
- 16323
- InChIKey
- DQFJOFHQUZXSDK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2ncnc1ccccc12)NC3CCCC3
- Standard InChI
- InChI=1S/C15H17N3OS/c19-14(18-11-5-1-2-6-11)9-20-15-12-7-3-4-8-13(12)16-10-17-15/h3-4,7-8,10-11H,1-2,5-6,9H2,(H,18,19)
- Stored Murcko scaffold
- n1cnc2ccccc2c1SC[CH]NC3CCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.081
- 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 · 2067289