Molecule card · MolClass #17981
1944750
1944750: 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
- 17981
- InChIKey
- CJDRPZSZXPIZNN-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCC(CC1)=NNC(=O)C(=O)NCC2CCCO2
- Standard InChI
- InChI=1S/C13H22N4O3/c1-17-6-4-10(5-7-17)15-16-13(19)12(18)14-9-11-3-2-8-20-11/h11H,2-9H2,1H3,(H,14,18)(H,16,19)
- Stored Murcko scaffold
- N(N[CH][CH]NCC1OCCC1)=C2CCNCC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.418
- 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 · 1944750