Molecule card · MolClass #17728
1919285
1919285: 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
- 17728
- InChIKey
- ZYMGZPLQRLNOFM-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nc(c(N1CCN(C)CC1)n3(Cc2ccccc2))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H21N5O2/c1-13-17-15(21(22)23)16(19-10-8-18(2)9-11-19)20(13)12-14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3
- Stored Murcko scaffold
- n1cc(n(c1)Cc2ccccc2)N3CCNCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.757
- 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 · 1919285