Molecule card · MolClass #14899
1921168
1921168: 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
- 14899
- InChIKey
- VYCFGBOIQXZVRC-GXDHUFHOSA-N
- Canonical SMILES
- CC1(CC2(O)(C(CCCC2(=[N+]1([O-])))=NO))(N3CCOCC3)
- Standard InChI
- InChI=1S/C13H21N3O4/c1-12(15-5-7-20-8-6-15)9-13(17)10(14-18)3-2-4-11(13)16(12)19/h17-18H,2-9H2,1H3/b14-10+
- Stored Murcko scaffold
- O1CCN(CC1)C2[NH+]=C3CCC[CH]C3C2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.378
- 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 · 1921168