Molecule card · MolClass #16338
1984856
1984856: 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
- 16338
- InChIKey
- IBTUIFFXIKFDML-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2C(N)NC1CCCC1C2(C(=O)OCCO)
- Standard InChI
- InChI=1S/C12H13N3O3/c13-6-8-10(12(17)18-5-4-16)7-2-1-3-9(7)15-11(8)14/h16H,1-5H2,(H2,14,15)
- Stored Murcko scaffold
- n1cccc2c1CCC2
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.
- 2961898#10612
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.045
- 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 · 1984856