Molecule card · MolClass #16469
1953865
1953865: 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
- 16469
- InChIKey
- PXAGMJKDPBBOOC-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])C1CCCNC1Sc3ccccc3(C2=NCCCN2)
- Standard InChI
- InChI=1S/C15H14N4O2S/c20-19(21)12-6-3-8-18-15(12)22-13-7-2-1-5-11(13)14-16-9-4-10-17-14/h1-3,5-8H,4,9-10H2,(H,16,17)
- Stored Murcko scaffold
- n1ccccc1Sc2ccccc2C3=NCCCN3
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
- 105.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.969
- 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 · 1953865