Molecule card · MolClass #15687
1935743
1935743: 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
- 15687
- InChIKey
- CVNJDOHHXQUUHB-UHFFFAOYSA-N
- Canonical SMILES
- N#CCCN1CN(CNC1(=N[N+](=O)[O-]))c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C12H13ClN6O2/c13-10-2-4-11(5-3-10)18-8-15-12(16-19(20)21)17(9-18)7-1-6-14/h2-5H,1,7-9H2,(H,15,16)
- Stored Murcko scaffold
- c1ccc(cc1)N2CN[CH]NC2
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
- 5
- 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
- 97.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.724 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.923
- 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 · 1935743