Molecule card · MolClass #14853
2060823
2060823: 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
- 14853
- InChIKey
- OWWKMNPPRNPJRQ-UHFFFAOYSA-O
- Canonical SMILES
- CN(C)NC1=CC(CC(C)(C)C1)=[N+]2CCCCC2
- Standard InChI
- InChI=1S/C15H27N3/c1-15(2)11-13(16-17(3)4)10-14(12-15)18-8-6-5-7-9-18/h10H,5-9,11-12H2,1-4H3/p+1
- Stored Murcko scaffold
- C1=CCCCC1=[N+]2CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 18.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.26
- 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 · 2060823