Molecule card · MolClass #11529
1952232
1952232: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 11529
- InChIKey
- UPFGRSAAZQJYCP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC[N+](=O)[O-])OCCc2cc(COC1CCCCO1)no2
- Standard InChI
- InChI=1S/C14H20N2O7/c17-13(4-6-16(18)19)20-8-5-12-9-11(15-23-12)10-22-14-3-1-2-7-21-14/h9,14H,1-8,10H2
- Stored Murcko scaffold
- n1occc1COC2OCCCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.111
- 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.
Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1952232
Auto-fluorescence Prediction
Dataset #13 · 1952232