Molecule card · MolClass #17360
2070474
2070474: 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
- 17360
- InChIKey
- FXDAEWOXEHMLTC-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])C2CCCNC2(NCc1cccs1)
- Standard InChI
- InChI=1S/C10H9N3O2S/c14-13(15)9-4-1-5-11-10(9)12-7-8-3-2-6-16-8/h1-6H,7H2,(H,11,12)
- Stored Murcko scaffold
- n1ccccc1NCc2sccc2
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.
- LOPAC 01070#780
- 148-65-2#6115
- Cl.CN(C)CCN(Cc1sccc1)c1ccccn1#154006
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 96.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.552
- 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 · 2070474